6-methylcyclohexa-2,4-diene-1-thione

C7H8S — CID 88996164

IUPAC6-methylcyclohexa-2,4-diene-1-thione
SMILESCC1C=CC=CC1=S
InChIInChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-6H,1H3
InChIKeyXAMXJCUOFLARJW-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.12
Rot. Bonds

About 6-methylcyclohexa-2,4-diene-1-thione

6-methylcyclohexa-2,4-diene-1-thione (PubChem CID 88996164) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 6-methylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-methylcyclohexa-2,4-diene-1-thione
PubChem CID88996164
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name6-methylcyclohexa-2,4-diene-1-thione
SMILESCC1C=CC=CC1=S
InChIInChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-6H,1H3
InChIKeyXAMXJCUOFLARJW-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methylcyclohexa-2,4-diene-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 6-methylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-methylcyclohexa-2,4-diene-1-thione (CID 88996164) is 6-methylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-methylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-methylcyclohexa-2,4-diene-1-thione is CC1C=CC=CC1=S.
What is the InChIKey of 6-methylcyclohexa-2,4-diene-1-thione?
The InChIKey is XAMXJCUOFLARJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-6H,1H3.
What are the key properties of 6-methylcyclohexa-2,4-diene-1-thione?
6-methylcyclohexa-2,4-diene-1-thione has a molecular weight of 124.21 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88996164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).