3-chloro-4-fluorobenzenethiol

C6H4ClFS — CID 2734197

IUPAC3-chloro-4-fluorobenzenethiol
SMILESFc1ccc(S)cc1Cl
InChIInChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChIKeySFSHSIFYTWIGSF-UHFFFAOYSA-N
MW162.62 g/mol
LogP2.77
Rot. Bonds

About 3-chloro-4-fluorobenzenethiol

3-chloro-4-fluorobenzenethiol (PubChem CID 2734197) has the molecular formula C6H4ClFS and a molecular weight of 162.62 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzenethiol.

Molecular Properties

Compound Name3-chloro-4-fluorobenzenethiol
PubChem CID2734197
Molecular FormulaC6H4ClFS
Molecular Weight162.62 g/mol
Exact Mass161.97
IUPAC Name3-chloro-4-fluorobenzenethiol
SMILESFc1ccc(S)cc1Cl
InChIInChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChIKeySFSHSIFYTWIGSF-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzenethiol?
The IUPAC name of 3-chloro-4-fluorobenzenethiol (CID 2734197) is 3-chloro-4-fluorobenzenethiol.
What is the SMILES notation for 3-chloro-4-fluorobenzenethiol?
The canonical SMILES for 3-chloro-4-fluorobenzenethiol is Fc1ccc(S)cc1Cl.
What is the InChIKey of 3-chloro-4-fluorobenzenethiol?
The InChIKey is SFSHSIFYTWIGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H.
What are the key properties of 3-chloro-4-fluorobenzenethiol?
3-chloro-4-fluorobenzenethiol has a molecular weight of 162.62 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorobenzenethiol is sourced from PubChem (CID 2734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).