2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol

C10H18S — CID 6427135

IUPAC2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
SMILESCC1=CCC(C(C)(C)S)CC1
InChIInChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
InChIKeyZQPCOAKGRYBBMR-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.44
Rot. Bonds1

About 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol

2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol (PubChem CID 6427135) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
PubChem CID6427135
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
SMILESCC1=CCC(C(C)(C)S)CC1
InChIInChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
InChIKeyZQPCOAKGRYBBMR-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.44
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 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol with MolForge

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

Launch Full Analysis

Related Compounds

beta-Cadinene
CID 10657
p-Menth-1-ene
CID 21671
(+)-p-Menth-1-ene
CID 70954
1-Isopropyl-4,7-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene
CID 521380
Cyclohexene, 4-(1,5-dimethylhexyl)-1-methyl-, didehydro deriv.
CID 73557112
1,3,5-Trimethyl-1-cyclohexene, cis & trans-
CID 15716
3,3,5,5-Tetramethyllimonene
CID 173156
(4S)-1-methyl-4-(propan-2-yl)cyclohex-1-ene
CID 11815433
m-Menth-1-ene
CID 565688
Bicyclo(3.1.1)hept-2-ene, mercapto-2,6,6-trimethyl-
CID 34290
Beta-Muurolene
CID 25203009
(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
CID 44152305

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol (CID 6427135) is 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol is CC1=CCC(C(C)(C)S)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
The InChIKey is ZQPCOAKGRYBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol is sourced from PubChem (CID 6427135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).