7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol

C7H7ClS — CID 163979690

IUPAC7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol
SMILESSC12C=CC=CC1C2Cl
InChIInChI=1S/C7H7ClS/c8-6-5-3-1-2-4-7(5,6)9/h1-6,9H
InChIKeySXHOBNNSTVZAIY-UHFFFAOYSA-N
MW158.65 g/mol
LogP2.02
Rot. Bonds

About 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol

7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol (PubChem CID 163979690) has the molecular formula C7H7ClS and a molecular weight of 158.65 g/mol. Its IUPAC name is 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol.

Molecular Properties

Compound Name7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol
PubChem CID163979690
Molecular FormulaC7H7ClS
Molecular Weight158.65 g/mol
Exact Mass158.00
IUPAC Name7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol
SMILESSC12C=CC=CC1C2Cl
InChIInChI=1S/C7H7ClS/c8-6-5-3-1-2-4-7(5,6)9/h1-6,9H
InChIKeySXHOBNNSTVZAIY-UHFFFAOYSA-N
XLogP2.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.65
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-chlorobicyclo[4.1.0]hepta-2,4-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 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol?
The IUPAC name of 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol (CID 163979690) is 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol.
What is the SMILES notation for 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol?
The canonical SMILES for 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol is SC12C=CC=CC1C2Cl.
What is the InChIKey of 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol?
The InChIKey is SXHOBNNSTVZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClS/c8-6-5-3-1-2-4-7(5,6)9/h1-6,9H.
What are the key properties of 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol?
7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol has a molecular weight of 158.65 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol is sourced from PubChem (CID 163979690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).