3,4-difluorobenzenethiol

C6H4F2S — CID 2778378

IUPAC3,4-difluorobenzenethiol
SMILESFc1ccc(S)cc1F
InChIInChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKeyBGVRHDQMTMPAEZ-UHFFFAOYSA-N
MW146.16 g/mol
LogP2.25
Rot. Bonds

About 3,4-difluorobenzenethiol

3,4-difluorobenzenethiol (PubChem CID 2778378) has the molecular formula C6H4F2S and a molecular weight of 146.16 g/mol. Its IUPAC name is 3,4-difluorobenzenethiol.

Molecular Properties

Compound Name3,4-difluorobenzenethiol
PubChem CID2778378
Molecular FormulaC6H4F2S
Molecular Weight146.16 g/mol
Exact Mass146.00
IUPAC Name3,4-difluorobenzenethiol
SMILESFc1ccc(S)cc1F
InChIInChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKeyBGVRHDQMTMPAEZ-UHFFFAOYSA-N
XLogP2.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.16
LogP ≤ 52.25
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 3,4-difluorobenzenethiol?
The IUPAC name of 3,4-difluorobenzenethiol (CID 2778378) is 3,4-difluorobenzenethiol.
What is the SMILES notation for 3,4-difluorobenzenethiol?
The canonical SMILES for 3,4-difluorobenzenethiol is Fc1ccc(S)cc1F.
What is the InChIKey of 3,4-difluorobenzenethiol?
The InChIKey is BGVRHDQMTMPAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H.
What are the key properties of 3,4-difluorobenzenethiol?
3,4-difluorobenzenethiol has a molecular weight of 146.16 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorobenzenethiol is sourced from PubChem (CID 2778378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).