4-methylcyclohex-2-ene-1-thiol

C7H12S — CID 154356464

IUPAC4-methylcyclohex-2-ene-1-thiol
SMILESCC1C=CC(S)CC1
InChIInChI=1S/C7H12S/c1-6-2-4-7(8)5-3-6/h2,4,6-8H,3,5H2,1H3
InChIKeyVWJCPNBXSQVGMQ-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.27
Rot. Bonds

About 4-methylcyclohex-2-ene-1-thiol

4-methylcyclohex-2-ene-1-thiol (PubChem CID 154356464) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 4-methylcyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name4-methylcyclohex-2-ene-1-thiol
PubChem CID154356464
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name4-methylcyclohex-2-ene-1-thiol
SMILESCC1C=CC(S)CC1
InChIInChI=1S/C7H12S/c1-6-2-4-7(8)5-3-6/h2,4,6-8H,3,5H2,1H3
InChIKeyVWJCPNBXSQVGMQ-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methylcyclohex-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohex-2-ene-1-thiol?
The IUPAC name of 4-methylcyclohex-2-ene-1-thiol (CID 154356464) is 4-methylcyclohex-2-ene-1-thiol.
What is the SMILES notation for 4-methylcyclohex-2-ene-1-thiol?
The canonical SMILES for 4-methylcyclohex-2-ene-1-thiol is CC1C=CC(S)CC1.
What is the InChIKey of 4-methylcyclohex-2-ene-1-thiol?
The InChIKey is VWJCPNBXSQVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-6-2-4-7(8)5-3-6/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 4-methylcyclohex-2-ene-1-thiol?
4-methylcyclohex-2-ene-1-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohex-2-ene-1-thiol is sourced from PubChem (CID 154356464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).