[2-(sulfanylmethyl)cyclohexyl]methanethiol

C8H16S2 — CID 14226878

IUPAC[2-(sulfanylmethyl)cyclohexyl]methanethiol
SMILESSCC1CCCCC1CS
InChIInChI=1S/C8H16S2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2
InChIKeyQMDBVJCZWSWOIU-UHFFFAOYSA-N
MW176.35 g/mol
LogP2.65
Rot. Bonds2

About [2-(sulfanylmethyl)cyclohexyl]methanethiol

[2-(sulfanylmethyl)cyclohexyl]methanethiol (PubChem CID 14226878) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is [2-(sulfanylmethyl)cyclohexyl]methanethiol.

Molecular Properties

Compound Name[2-(sulfanylmethyl)cyclohexyl]methanethiol
PubChem CID14226878
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name[2-(sulfanylmethyl)cyclohexyl]methanethiol
SMILESSCC1CCCCC1CS
InChIInChI=1S/C8H16S2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2
InChIKeyQMDBVJCZWSWOIU-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(sulfanylmethyl)cyclohexyl]methanethiol?
The IUPAC name of [2-(sulfanylmethyl)cyclohexyl]methanethiol (CID 14226878) is [2-(sulfanylmethyl)cyclohexyl]methanethiol.
What is the SMILES notation for [2-(sulfanylmethyl)cyclohexyl]methanethiol?
The canonical SMILES for [2-(sulfanylmethyl)cyclohexyl]methanethiol is SCC1CCCCC1CS.
What is the InChIKey of [2-(sulfanylmethyl)cyclohexyl]methanethiol?
The InChIKey is QMDBVJCZWSWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2.
What are the key properties of [2-(sulfanylmethyl)cyclohexyl]methanethiol?
[2-(sulfanylmethyl)cyclohexyl]methanethiol has a molecular weight of 176.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(sulfanylmethyl)cyclohexyl]methanethiol is sourced from PubChem (CID 14226878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).