4-chlorocyclohexa-1,3-diene-1-thiol

C6H7ClS — CID 88562303

IUPAC4-chlorocyclohexa-1,3-diene-1-thiol
SMILESSC1=CC=C(Cl)CC1
InChIInChI=1S/C6H7ClS/c7-5-1-3-6(8)4-2-5/h1,3,8H,2,4H2
InChIKeyXGYJIVJUQWCYTC-UHFFFAOYSA-N
MW146.64 g/mol
LogP2.72
Rot. Bonds

About 4-chlorocyclohexa-1,3-diene-1-thiol

4-chlorocyclohexa-1,3-diene-1-thiol (PubChem CID 88562303) has the molecular formula C6H7ClS and a molecular weight of 146.64 g/mol. Its IUPAC name is 4-chlorocyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-chlorocyclohexa-1,3-diene-1-thiol
PubChem CID88562303
Molecular FormulaC6H7ClS
Molecular Weight146.64 g/mol
Exact Mass146.00
IUPAC Name4-chlorocyclohexa-1,3-diene-1-thiol
SMILESSC1=CC=C(Cl)CC1
InChIInChI=1S/C6H7ClS/c7-5-1-3-6(8)4-2-5/h1,3,8H,2,4H2
InChIKeyXGYJIVJUQWCYTC-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chlorocyclohexa-1,3-diene-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 4-chlorocyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-chlorocyclohexa-1,3-diene-1-thiol (CID 88562303) is 4-chlorocyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-chlorocyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-chlorocyclohexa-1,3-diene-1-thiol is SC1=CC=C(Cl)CC1.
What is the InChIKey of 4-chlorocyclohexa-1,3-diene-1-thiol?
The InChIKey is XGYJIVJUQWCYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClS/c7-5-1-3-6(8)4-2-5/h1,3,8H,2,4H2.
What are the key properties of 4-chlorocyclohexa-1,3-diene-1-thiol?
4-chlorocyclohexa-1,3-diene-1-thiol has a molecular weight of 146.64 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorocyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 88562303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).