2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol

C12H22S2 — CID 87126665

IUPAC2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol
SMILESC=CC1(CCS)CCCCC1CCS
InChIInChI=1S/C12H22S2/c1-2-12(8-10-14)7-4-3-5-11(12)6-9-13/h2,11,13-14H,1,3-10H2
InChIKeyKMHDACHWQWSWLO-UHFFFAOYSA-N
MW230.44 g/mol
LogP3.99
Rot. Bonds5

About 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol

2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol (PubChem CID 87126665) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol.

Molecular Properties

Compound Name2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol
PubChem CID87126665
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol
SMILESC=CC1(CCS)CCCCC1CCS
InChIInChI=1S/C12H22S2/c1-2-12(8-10-14)7-4-3-5-11(12)6-9-13/h2,11,13-14H,1,3-10H2
InChIKeyKMHDACHWQWSWLO-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol?
The IUPAC name of 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol (CID 87126665) is 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol.
What is the SMILES notation for 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol?
The canonical SMILES for 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol is C=CC1(CCS)CCCCC1CCS.
What is the InChIKey of 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol?
The InChIKey is KMHDACHWQWSWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-2-12(8-10-14)7-4-3-5-11(12)6-9-13/h2,11,13-14H,1,3-10H2.
What are the key properties of 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol?
2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol has a molecular weight of 230.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-2-(2-sulfanylethyl)cyclohexyl]ethanethiol is sourced from PubChem (CID 87126665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).