5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol

C6H6ClFS — CID 141278444

IUPAC5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol
SMILESFC1(S)C=CC=C(Cl)C1
InChIInChI=1S/C6H6ClFS/c7-5-2-1-3-6(8,9)4-5/h1-3,9H,4H2
InChIKeyCWNHGOPTFUTSLZ-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.66
Rot. Bonds

About 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol

5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol (PubChem CID 141278444) has the molecular formula C6H6ClFS and a molecular weight of 164.63 g/mol. Its IUPAC name is 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol
PubChem CID141278444
Molecular FormulaC6H6ClFS
Molecular Weight164.63 g/mol
Exact Mass163.99
IUPAC Name5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol
SMILESFC1(S)C=CC=C(Cl)C1
InChIInChI=1S/C6H6ClFS/c7-5-2-1-3-6(8,9)4-5/h1-3,9H,4H2
InChIKeyCWNHGOPTFUTSLZ-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-1-fluorocyclohexa-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 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol?
The IUPAC name of 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol (CID 141278444) is 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol is FC1(S)C=CC=C(Cl)C1.
What is the InChIKey of 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol?
The InChIKey is CWNHGOPTFUTSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFS/c7-5-2-1-3-6(8,9)4-5/h1-3,9H,4H2.
What are the key properties of 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol?
5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol has a molecular weight of 164.63 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-fluorocyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 141278444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).