6-(difluoromethyl)-2,3-difluorobenzenethiol

C7H4F4S — CID 130935007

IUPAC6-(difluoromethyl)-2,3-difluorobenzenethiol
SMILESFc1ccc(C(F)F)c(S)c1F
InChIInChI=1S/C7H4F4S/c8-4-2-1-3(7(10)11)6(12)5(4)9/h1-2,7,12H
InChIKeyINPGVAOJNZLJGX-UHFFFAOYSA-N
MW196.17 g/mol
LogP3.19
Rot. Bonds1

About 6-(difluoromethyl)-2,3-difluorobenzenethiol

6-(difluoromethyl)-2,3-difluorobenzenethiol (PubChem CID 130935007) has the molecular formula C7H4F4S and a molecular weight of 196.17 g/mol. Its IUPAC name is 6-(difluoromethyl)-2,3-difluorobenzenethiol.

Molecular Properties

Compound Name6-(difluoromethyl)-2,3-difluorobenzenethiol
PubChem CID130935007
Molecular FormulaC7H4F4S
Molecular Weight196.17 g/mol
Exact Mass196.00
IUPAC Name6-(difluoromethyl)-2,3-difluorobenzenethiol
SMILESFc1ccc(C(F)F)c(S)c1F
InChIInChI=1S/C7H4F4S/c8-4-2-1-3(7(10)11)6(12)5(4)9/h1-2,7,12H
InChIKeyINPGVAOJNZLJGX-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 53.19
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 6-(difluoromethyl)-2,3-difluorobenzenethiol?
The IUPAC name of 6-(difluoromethyl)-2,3-difluorobenzenethiol (CID 130935007) is 6-(difluoromethyl)-2,3-difluorobenzenethiol.
What is the SMILES notation for 6-(difluoromethyl)-2,3-difluorobenzenethiol?
The canonical SMILES for 6-(difluoromethyl)-2,3-difluorobenzenethiol is Fc1ccc(C(F)F)c(S)c1F.
What is the InChIKey of 6-(difluoromethyl)-2,3-difluorobenzenethiol?
The InChIKey is INPGVAOJNZLJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4S/c8-4-2-1-3(7(10)11)6(12)5(4)9/h1-2,7,12H.
What are the key properties of 6-(difluoromethyl)-2,3-difluorobenzenethiol?
6-(difluoromethyl)-2,3-difluorobenzenethiol has a molecular weight of 196.17 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2,3-difluorobenzenethiol is sourced from PubChem (CID 130935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).