4-methylpent-1-ene-3-thiol

C6H12S — CID 87508175

IUPAC4-methylpent-1-ene-3-thiol
SMILESC=CC(S)C(C)C
InChIInChI=1S/C6H12S/c1-4-6(7)5(2)3/h4-7H,1H2,2-3H3
InChIKeyQISQCJJPTBQSCU-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.13
Rot. Bonds2

About 4-methylpent-1-ene-3-thiol

4-methylpent-1-ene-3-thiol (PubChem CID 87508175) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 4-methylpent-1-ene-3-thiol.

Molecular Properties

Compound Name4-methylpent-1-ene-3-thiol
PubChem CID87508175
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name4-methylpent-1-ene-3-thiol
SMILESC=CC(S)C(C)C
InChIInChI=1S/C6H12S/c1-4-6(7)5(2)3/h4-7H,1H2,2-3H3
InChIKeyQISQCJJPTBQSCU-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.13
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-methylpent-1-ene-3-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-methylpent-1-ene-3-thiol?
The IUPAC name of 4-methylpent-1-ene-3-thiol (CID 87508175) is 4-methylpent-1-ene-3-thiol.
What is the SMILES notation for 4-methylpent-1-ene-3-thiol?
The canonical SMILES for 4-methylpent-1-ene-3-thiol is C=CC(S)C(C)C.
What is the InChIKey of 4-methylpent-1-ene-3-thiol?
The InChIKey is QISQCJJPTBQSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-4-6(7)5(2)3/h4-7H,1H2,2-3H3.
What are the key properties of 4-methylpent-1-ene-3-thiol?
4-methylpent-1-ene-3-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-ene-3-thiol is sourced from PubChem (CID 87508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).