4-methyl-3-(trifluoromethyl)benzenethiol

C8H7F3S — CID 89041692

IUPAC4-methyl-3-(trifluoromethyl)benzenethiol
SMILESCc1ccc(S)cc1C(F)(F)F
InChIInChI=1S/C8H7F3S/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4,12H,1H3
InChIKeyWUWSGJIFJUXCCB-UHFFFAOYSA-N
MW192.21 g/mol
LogP3.30
Rot. Bonds

About 4-methyl-3-(trifluoromethyl)benzenethiol

4-methyl-3-(trifluoromethyl)benzenethiol (PubChem CID 89041692) has the molecular formula C8H7F3S and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethyl)benzenethiol
PubChem CID89041692
Molecular FormulaC8H7F3S
Molecular Weight192.21 g/mol
Exact Mass192.02
IUPAC Name4-methyl-3-(trifluoromethyl)benzenethiol
SMILESCc1ccc(S)cc1C(F)(F)F
InChIInChI=1S/C8H7F3S/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4,12H,1H3
InChIKeyWUWSGJIFJUXCCB-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 53.30
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-methyl-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 4-methyl-3-(trifluoromethyl)benzenethiol (CID 89041692) is 4-methyl-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 4-methyl-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 4-methyl-3-(trifluoromethyl)benzenethiol is Cc1ccc(S)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethyl)benzenethiol?
The InChIKey is WUWSGJIFJUXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4,12H,1H3.
What are the key properties of 4-methyl-3-(trifluoromethyl)benzenethiol?
4-methyl-3-(trifluoromethyl)benzenethiol has a molecular weight of 192.21 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 89041692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).