4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione

C8H12S2 — CID 20605810

IUPAC4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione
SMILESCSC1=C(C)CCC(=S)C1
InChIInChI=1S/C8H12S2/c1-6-3-4-7(9)5-8(6)10-2/h3-5H2,1-2H3
InChIKeyBNJWOHFQKOCQAI-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.18
Rot. Bonds1

About 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione

4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione (PubChem CID 20605810) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione.

Molecular Properties

Compound Name4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione
PubChem CID20605810
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione
SMILESCSC1=C(C)CCC(=S)C1
InChIInChI=1S/C8H12S2/c1-6-3-4-7(9)5-8(6)10-2/h3-5H2,1-2H3
InChIKeyBNJWOHFQKOCQAI-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione 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-methyl-3-methylsulfanylcyclohex-3-ene-1-thione?
The IUPAC name of 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione (CID 20605810) is 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione.
What is the SMILES notation for 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione?
The canonical SMILES for 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione is CSC1=C(C)CCC(=S)C1.
What is the InChIKey of 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione?
The InChIKey is BNJWOHFQKOCQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-6-3-4-7(9)5-8(6)10-2/h3-5H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione?
4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione has a molecular weight of 172.32 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanylcyclohex-3-ene-1-thione is sourced from PubChem (CID 20605810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).