4-chloro-3-(trifluoromethyl)benzenethiol

C7H4ClF3S — CID 4961806

IUPAC4-chloro-3-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)ccc1Cl
InChIInChI=1S/C7H4ClF3S/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKeyVSZQSTUDNPQHCA-UHFFFAOYSA-N
MW212.62 g/mol
LogP3.65
Rot. Bonds

About 4-chloro-3-(trifluoromethyl)benzenethiol

4-chloro-3-(trifluoromethyl)benzenethiol (PubChem CID 4961806) has the molecular formula C7H4ClF3S and a molecular weight of 212.62 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)benzenethiol
PubChem CID4961806
Molecular FormulaC7H4ClF3S
Molecular Weight212.62 g/mol
Exact Mass211.97
IUPAC Name4-chloro-3-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)ccc1Cl
InChIInChI=1S/C7H4ClF3S/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKeyVSZQSTUDNPQHCA-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.62
LogP ≤ 53.65
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 4-chloro-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 4-chloro-3-(trifluoromethyl)benzenethiol (CID 4961806) is 4-chloro-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)benzenethiol is FC(F)(F)c1cc(S)ccc1Cl.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)benzenethiol?
The InChIKey is VSZQSTUDNPQHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3S/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H.
What are the key properties of 4-chloro-3-(trifluoromethyl)benzenethiol?
4-chloro-3-(trifluoromethyl)benzenethiol has a molecular weight of 212.62 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 4961806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).