Butyric acid, 4-ethylthio-
PubChem CID
144457
Structure
Molecular Formula
Synonyms
- Butyric acid, 4-ethylthio-
- 71057-15-3
- NSC84216
- 4-(ethylsulfanyl)butanoic acid
- DTXSID60221274
Molecular Weight
148.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-25
Chemical Structure Depiction
4-ethylsulfanylbutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6H12O2S/c1-2-9-5-3-4-6(7)8/h2-5H2,1H3,(H,7,8)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DBNZPPFTPCELJG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCSCCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H12O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
71057-15-3
- Butyric acid, 4-ethylthio-
- 71057-15-3
- NSC84216
- 4-(ethylsulfanyl)butanoic acid
- DTXSID60221274
- NSC 84216
- NSC-84216
- 4-(ethylthio)butanoic acid
- 4-(Ethylthio)butric acid
- Butyric acid,4-ethylthio-
- NCIStruc1_001872
- NCIStruc2_000219
- SCHEMBL6243134
- CHEMBL1414037
- DTXCID60143765
- NCI84216
- CCG-37669
- NCGC00013880
- AKOS000220303
- NCGC00013880-02
- NCGC00096990-01
- NCI60_041852
- EN300-1827075
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
148.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
148.05580079 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
148.05580079 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
62.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
83.1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DBNZPPFTPCELJG-UHFFFAOYSA-N
- 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.html
- ChemIDplusButyric acid, 4-ethylthio-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0071057153ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxButyric acid, 4-ethylthio-https://comptox.epa.gov/dashboard/DTXSID60221274CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- SpectraBase4-(ethylthio)butyric acidhttps://spectrabase.com/spectrum/AEAdCSLLWSn4-(ETHYLTHIO)BUTYRIC ACIDhttps://spectrabase.com/spectrum/KDqotgdRgZ7BUTYRIC ACID, 4-/ETHYLTHIO/-,https://spectrabase.com/spectrum/94nVuig0EX0
- WikidataButyric acid, 4-ethylthio-https://www.wikidata.org/wiki/Q83098983
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390886799https://pubchem.ncbi.nlm.nih.gov/substance/390886799
CONTENTS