4-(difluoromethyl)benzenethiol

C7H6F2S — CID 19436147

IUPAC4-(difluoromethyl)benzenethiol
SMILESFC(F)c1ccc(S)cc1
InChIInChI=1S/C7H6F2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7,10H
InChIKeyFPUPALDIDUPMOR-UHFFFAOYSA-N
MW160.19 g/mol
LogP2.91
Rot. Bonds1

About 4-(difluoromethyl)benzenethiol

4-(difluoromethyl)benzenethiol (PubChem CID 19436147) has the molecular formula C7H6F2S and a molecular weight of 160.19 g/mol. Its IUPAC name is 4-(difluoromethyl)benzenethiol.

Molecular Properties

Compound Name4-(difluoromethyl)benzenethiol
PubChem CID19436147
Molecular FormulaC7H6F2S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name4-(difluoromethyl)benzenethiol
SMILESFC(F)c1ccc(S)cc1
InChIInChI=1S/C7H6F2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7,10H
InChIKeyFPUPALDIDUPMOR-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 52.91
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-(difluoromethyl)benzenethiol?
The IUPAC name of 4-(difluoromethyl)benzenethiol (CID 19436147) is 4-(difluoromethyl)benzenethiol.
What is the SMILES notation for 4-(difluoromethyl)benzenethiol?
The canonical SMILES for 4-(difluoromethyl)benzenethiol is FC(F)c1ccc(S)cc1.
What is the InChIKey of 4-(difluoromethyl)benzenethiol?
The InChIKey is FPUPALDIDUPMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7,10H.
What are the key properties of 4-(difluoromethyl)benzenethiol?
4-(difluoromethyl)benzenethiol has a molecular weight of 160.19 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)benzenethiol is sourced from PubChem (CID 19436147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).