3-chloro-4-fluorobenzenethiolate

C6H3ClFS- — CID 6933709

IUPAC3-chloro-4-fluorobenzenethiolate
SMILESFc1ccc([S-])cc1Cl
InChIInChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H/p-1
InChIKeySFSHSIFYTWIGSF-UHFFFAOYSA-M
MW161.61 g/mol
LogP2.38
Rot. Bonds

About 3-chloro-4-fluorobenzenethiolate

3-chloro-4-fluorobenzenethiolate (PubChem CID 6933709) has the molecular formula C6H3ClFS- and a molecular weight of 161.61 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzenethiolate.

Molecular Properties

Compound Name3-chloro-4-fluorobenzenethiolate
PubChem CID6933709
Molecular FormulaC6H3ClFS-
Molecular Weight161.61 g/mol
Exact Mass160.96
IUPAC Name3-chloro-4-fluorobenzenethiolate
SMILESFc1ccc([S-])cc1Cl
InChIInChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H/p-1
InChIKeySFSHSIFYTWIGSF-UHFFFAOYSA-M
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzenethiolate?
The IUPAC name of 3-chloro-4-fluorobenzenethiolate (CID 6933709) is 3-chloro-4-fluorobenzenethiolate.
What is the SMILES notation for 3-chloro-4-fluorobenzenethiolate?
The canonical SMILES for 3-chloro-4-fluorobenzenethiolate is Fc1ccc([S-])cc1Cl.
What is the InChIKey of 3-chloro-4-fluorobenzenethiolate?
The InChIKey is SFSHSIFYTWIGSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H/p-1.
What are the key properties of 3-chloro-4-fluorobenzenethiolate?
3-chloro-4-fluorobenzenethiolate has a molecular weight of 161.61 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorobenzenethiolate is sourced from PubChem (CID 6933709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).