2-chlorocyclohexa-2,4-diene-1-thione

C6H5ClS — CID 87539798

IUPAC2-chlorocyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1Cl
InChIInChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-3H,4H2
InChIKeyQJWORJDBNCNQJC-UHFFFAOYSA-N
MW144.63 g/mol
LogP2.44
Rot. Bonds

About 2-chlorocyclohexa-2,4-diene-1-thione

2-chlorocyclohexa-2,4-diene-1-thione (PubChem CID 87539798) has the molecular formula C6H5ClS and a molecular weight of 144.63 g/mol. Its IUPAC name is 2-chlorocyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-chlorocyclohexa-2,4-diene-1-thione
PubChem CID87539798
Molecular FormulaC6H5ClS
Molecular Weight144.63 g/mol
Exact Mass143.98
IUPAC Name2-chlorocyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1Cl
InChIInChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-3H,4H2
InChIKeyQJWORJDBNCNQJC-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.63
LogP ≤ 52.44
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 2-chlorocyclohexa-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 2-chlorocyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-chlorocyclohexa-2,4-diene-1-thione (CID 87539798) is 2-chlorocyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-chlorocyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-chlorocyclohexa-2,4-diene-1-thione is S=C1CC=CC=C1Cl.
What is the InChIKey of 2-chlorocyclohexa-2,4-diene-1-thione?
The InChIKey is QJWORJDBNCNQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-3H,4H2.
What are the key properties of 2-chlorocyclohexa-2,4-diene-1-thione?
2-chlorocyclohexa-2,4-diene-1-thione has a molecular weight of 144.63 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87539798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).