[2-(trifluoromethyl)phenyl]methanethiol

C8H7F3S — CID 2761423

IUPAC[2-(trifluoromethyl)phenyl]methanethiol
SMILESFC(F)(F)c1ccccc1CS
InChIInChI=1S/C8H7F3S/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
InChIKeyQJNFWVJTLQZDKZ-UHFFFAOYSA-N
MW192.21 g/mol
LogP3.14
Rot. Bonds1

About [2-(trifluoromethyl)phenyl]methanethiol

[2-(trifluoromethyl)phenyl]methanethiol (PubChem CID 2761423) has the molecular formula C8H7F3S and a molecular weight of 192.21 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methanethiol
PubChem CID2761423
Molecular FormulaC8H7F3S
Molecular Weight192.21 g/mol
Exact Mass192.02
IUPAC Name[2-(trifluoromethyl)phenyl]methanethiol
SMILESFC(F)(F)c1ccccc1CS
InChIInChI=1S/C8H7F3S/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
InChIKeyQJNFWVJTLQZDKZ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 53.14
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 [2-(trifluoromethyl)phenyl]methanethiol?
The IUPAC name of [2-(trifluoromethyl)phenyl]methanethiol (CID 2761423) is [2-(trifluoromethyl)phenyl]methanethiol.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methanethiol?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methanethiol is FC(F)(F)c1ccccc1CS.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methanethiol?
The InChIKey is QJNFWVJTLQZDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2.
What are the key properties of [2-(trifluoromethyl)phenyl]methanethiol?
[2-(trifluoromethyl)phenyl]methanethiol has a molecular weight of 192.21 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methanethiol is sourced from PubChem (CID 2761423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).