10-Mercaptopinane
PubChem CID
110909
Structure
Molecular Formula
Synonyms
- 10-Mercaptopinane
- 6588-78-9
- 10-Pinanethiol
- UNII-79T12O1XFD
- 79T12O1XFD
Molecular Weight
170.32 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-04
Chemical Structure Depiction
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H18S/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KJBPNJMAGDDRRN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1(C2CCC(C1C2)CS)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H18S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 10-Mercaptopinane
- 6588-78-9
- 10-Pinanethiol
- UNII-79T12O1XFD
- 79T12O1XFD
- 6,6-dimethylbicyclo[3.1.1]heptane-2-methanethiol
- Bicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl-
- EINECS 229-520-8
- 6,6-Dimethylbicyclo(3.1.1)heptane-2-methanethiol
- Bicyclo(3.1.1)heptane-2-methanethiol, 6,6-dimethyl-
- DTXSID80884320
- (+/-)-10-MERCAPTOPINANE
- FEMA NO. 3503, 10-MERCAPTO-
- (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
- {6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL}METHANETHIOL
- pinane-10-thiol
- SCHEMBL4234069
- DTXCID601023770
- 10-MERCAPTOPINANE, (+/-)
- 10-MERCAPTOPINANE, (+/-)-
- NS00046947
- EN300-1810135
- Q27266773
- (6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanethiol #
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
170.32 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.5
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
170.11292175 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
170.11292175 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
162
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
3
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)
NIST Number
292695
Library
Main library
Total Peaks
60
m/z Top Peak
69
m/z 2nd Highest
81
m/z 3rd Highest
67
Thumbnail
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Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
EPA TSCA Commercial Activity Status
Bicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl-: INACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KJBPNJMAGDDRRN-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/4.0/6,6-Dimethylbicyclo[3.1.1]heptane-2-methanethiolhttps://commonchemistry.cas.org/detail?cas_rn=6588-78-9
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxBicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl-https://comptox.epa.gov/dashboard/DTXSID80884320CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice6,6-dimethylbicyclo[3.1.1]heptane-2-methanethiolhttps://echa.europa.eu/substance-information/-/substanceinfo/100.026.837
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking10-MERCAPTOPINANEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/79T12O1XFD
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl-http://www.nist.gov/srd/nist1a.cfm
- Wikidata10-mercaptopinanehttps://www.wikidata.org/wiki/Q27266773
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388361278https://pubchem.ncbi.nlm.nih.gov/substance/388361278
CONTENTS