4-Phenylbutyl isothiocyanate
PubChem CID
124881
Structure
Molecular Formula
Synonyms
- 4-Phenylbutyl isothiocyanate
- 61499-10-3
- (4-isothiocyanatobutyl)benzene
- 4-isothiocyanatobutylbenzene
- 4-phenylbutylisothiocyanate
Molecular Weight
191.29 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-19
- Modify:2025-01-11
Description
1-Isothiocyanato-4-phenylbutane is a member of benzenes and an organic amino compound.
Chemical Structure Depiction
4-isothiocyanatobutylbenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCBQOLFAKKAMLD-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C=C1)CCCCN=C=S
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H13NS
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 4-phenylbutyl isothiocyanate
- 4-phenylbutylisothiocyanate
- PBITC
- 4-Phenylbutyl isothiocyanate
- 61499-10-3
- (4-isothiocyanatobutyl)benzene
- 4-isothiocyanatobutylbenzene
- 4-phenylbutylisothiocyanate
- Phenylbutyl isothiocyanate
- PBITC
- 1-Isothiocyanato-4-phenylbutane
- 61449-10-3
- Benzene,(4-isothiocyanatobutyl)-
- CCRIS 3148
- 4-PHENYLBUTYLISOLTHIOCYANATE
- Benzene, (4-isothiocyanatobutyl)-
- MFCD00052335
- CHEMBL446473
- SCHEMBL1526828
- DTXSID80210463
- CHEBI:179058
- (4-Isothiocyanatobutyl)benzene, 9CI
- BDBM50073714
- AKOS006229428
- HY-W679796
- MS-22004
- DB-053908
- DB-316747
- CS-0763665
- Q67879620
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
191.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
191.07687059 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
191.07687059 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
44.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
167
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
4.00
Semi-standard non-polar
1697.8
NIST Number
414515
Library
Main library
Total Peaks
92
m/z Top Peak
91
m/z 2nd Highest
191
m/z 3rd Highest
104
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Membrane
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CCBQOLFAKKAMLD-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/(4-Isothiocyanatobutyl)benzenehttps://commonchemistry.cas.org/detail?cas_rn=61499-10-3
- ChemIDplus4-Phenylbutyl isothiocyanatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0061499103ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox4-Phenylbutyl isothiocyanatehttps://comptox.epa.gov/dashboard/DTXSID80210463CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing1-Isothiocyanato-4-phenylbutanehttp://www.hmdb.ca/metabolites/HMDB0038443
- ChEBI1-Isothiocyanato-4-phenylbutanehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179058
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/about1-Isothiocyanato-4-phenylbutanehttps://foodb.ca/compounds/FDB017801
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database4-Phenylbutyl isothiocyanatehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00057471
- Metabolomics Workbench1-Isothiocyanato-4-phenylbutanehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48200
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law(4-isothiocyanatobutyl)benzenehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- Wikidata4-phenylbutylisothiocyanatehttps://www.wikidata.org/wiki/Q67879620
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-phenylbutyl isothiocyanatehttps://www.ncbi.nlm.nih.gov/mesh/67081629
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388818052https://pubchem.ncbi.nlm.nih.gov/substance/388818052
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