2-methyl-3-propan-2-ylcyclohexene-1-thiol

C10H18S — CID 87530227

IUPAC2-methyl-3-propan-2-ylcyclohexene-1-thiol
SMILESCC1=C(S)CCCC1C(C)C
InChIInChI=1S/C10H18S/c1-7(2)9-5-4-6-10(11)8(9)3/h7,9,11H,4-6H2,1-3H3
InChIKeyPLCFKJPVVYBRMX-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.65
Rot. Bonds1

About 2-methyl-3-propan-2-ylcyclohexene-1-thiol

2-methyl-3-propan-2-ylcyclohexene-1-thiol (PubChem CID 87530227) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2-methyl-3-propan-2-ylcyclohexene-1-thiol.

Molecular Properties

Compound Name2-methyl-3-propan-2-ylcyclohexene-1-thiol
PubChem CID87530227
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2-methyl-3-propan-2-ylcyclohexene-1-thiol
SMILESCC1=C(S)CCCC1C(C)C
InChIInChI=1S/C10H18S/c1-7(2)9-5-4-6-10(11)8(9)3/h7,9,11H,4-6H2,1-3H3
InChIKeyPLCFKJPVVYBRMX-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-3-propan-2-ylcyclohexene-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 2-methyl-3-propan-2-ylcyclohexene-1-thiol?
The IUPAC name of 2-methyl-3-propan-2-ylcyclohexene-1-thiol (CID 87530227) is 2-methyl-3-propan-2-ylcyclohexene-1-thiol.
What is the SMILES notation for 2-methyl-3-propan-2-ylcyclohexene-1-thiol?
The canonical SMILES for 2-methyl-3-propan-2-ylcyclohexene-1-thiol is CC1=C(S)CCCC1C(C)C.
What is the InChIKey of 2-methyl-3-propan-2-ylcyclohexene-1-thiol?
The InChIKey is PLCFKJPVVYBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7(2)9-5-4-6-10(11)8(9)3/h7,9,11H,4-6H2,1-3H3.
What are the key properties of 2-methyl-3-propan-2-ylcyclohexene-1-thiol?
2-methyl-3-propan-2-ylcyclohexene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-ylcyclohexene-1-thiol is sourced from PubChem (CID 87530227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).