5-chloro-2,4-difluorobenzenethiol

C6H3ClF2S — CID 50998076

IUPAC5-chloro-2,4-difluorobenzenethiol
SMILESFc1cc(F)c(Cl)cc1S
InChIInChI=1S/C6H3ClF2S/c7-3-1-6(10)5(9)2-4(3)8/h1-2,10H
InChIKeyWNGWOEGJKYNQDC-UHFFFAOYSA-N
MW180.61 g/mol
LogP2.91
Rot. Bonds

About 5-chloro-2,4-difluorobenzenethiol

5-chloro-2,4-difluorobenzenethiol (PubChem CID 50998076) has the molecular formula C6H3ClF2S and a molecular weight of 180.61 g/mol. Its IUPAC name is 5-chloro-2,4-difluorobenzenethiol.

Molecular Properties

Compound Name5-chloro-2,4-difluorobenzenethiol
PubChem CID50998076
Molecular FormulaC6H3ClF2S
Molecular Weight180.61 g/mol
Exact Mass179.96
IUPAC Name5-chloro-2,4-difluorobenzenethiol
SMILESFc1cc(F)c(Cl)cc1S
InChIInChI=1S/C6H3ClF2S/c7-3-1-6(10)5(9)2-4(3)8/h1-2,10H
InChIKeyWNGWOEGJKYNQDC-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-difluorobenzenethiol?
The IUPAC name of 5-chloro-2,4-difluorobenzenethiol (CID 50998076) is 5-chloro-2,4-difluorobenzenethiol.
What is the SMILES notation for 5-chloro-2,4-difluorobenzenethiol?
The canonical SMILES for 5-chloro-2,4-difluorobenzenethiol is Fc1cc(F)c(Cl)cc1S.
What is the InChIKey of 5-chloro-2,4-difluorobenzenethiol?
The InChIKey is WNGWOEGJKYNQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF2S/c7-3-1-6(10)5(9)2-4(3)8/h1-2,10H.
What are the key properties of 5-chloro-2,4-difluorobenzenethiol?
5-chloro-2,4-difluorobenzenethiol has a molecular weight of 180.61 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-difluorobenzenethiol is sourced from PubChem (CID 50998076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).