2-methylsulfanylcyclohexane-1-thiol

C7H14S2 — CID 88978519

IUPAC2-methylsulfanylcyclohexane-1-thiol
SMILESCSC1CCCCC1S
InChIInChI=1S/C7H14S2/c1-9-7-5-3-2-4-6(7)8/h6-8H,2-5H2,1H3
InChIKeyVGKOCJVJYSMHTJ-UHFFFAOYSA-N
MW162.32 g/mol
LogP2.59
Rot. Bonds1

About 2-methylsulfanylcyclohexane-1-thiol

2-methylsulfanylcyclohexane-1-thiol (PubChem CID 88978519) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is 2-methylsulfanylcyclohexane-1-thiol.

Molecular Properties

Compound Name2-methylsulfanylcyclohexane-1-thiol
PubChem CID88978519
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Name2-methylsulfanylcyclohexane-1-thiol
SMILESCSC1CCCCC1S
InChIInChI=1S/C7H14S2/c1-9-7-5-3-2-4-6(7)8/h6-8H,2-5H2,1H3
InChIKeyVGKOCJVJYSMHTJ-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-methylsulfanylcyclohexane-1-thiol?
The IUPAC name of 2-methylsulfanylcyclohexane-1-thiol (CID 88978519) is 2-methylsulfanylcyclohexane-1-thiol.
What is the SMILES notation for 2-methylsulfanylcyclohexane-1-thiol?
The canonical SMILES for 2-methylsulfanylcyclohexane-1-thiol is CSC1CCCCC1S.
What is the InChIKey of 2-methylsulfanylcyclohexane-1-thiol?
The InChIKey is VGKOCJVJYSMHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S2/c1-9-7-5-3-2-4-6(7)8/h6-8H,2-5H2,1H3.
What are the key properties of 2-methylsulfanylcyclohexane-1-thiol?
2-methylsulfanylcyclohexane-1-thiol has a molecular weight of 162.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcyclohexane-1-thiol is sourced from PubChem (CID 88978519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).