3-(3,4-difluorophenyl)benzenethiol

C12H8F2S — CID 146011445

IUPAC3-(3,4-difluorophenyl)benzenethiol
SMILESFc1ccc(-c2cccc(S)c2)cc1F
InChIInChI=1S/C12H8F2S/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(15)6-8/h1-7,15H
InChIKeySAAHKYHYTOEUSE-UHFFFAOYSA-N
MW222.26 g/mol
LogP3.92
Rot. Bonds1

About 3-(3,4-difluorophenyl)benzenethiol

3-(3,4-difluorophenyl)benzenethiol (PubChem CID 146011445) has the molecular formula C12H8F2S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)benzenethiol.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)benzenethiol
PubChem CID146011445
Molecular FormulaC12H8F2S
Molecular Weight222.26 g/mol
Exact Mass222.03
IUPAC Name3-(3,4-difluorophenyl)benzenethiol
SMILESFc1ccc(-c2cccc(S)c2)cc1F
InChIInChI=1S/C12H8F2S/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(15)6-8/h1-7,15H
InChIKeySAAHKYHYTOEUSE-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.92
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-(3,4-difluorophenyl)benzenethiol?
The IUPAC name of 3-(3,4-difluorophenyl)benzenethiol (CID 146011445) is 3-(3,4-difluorophenyl)benzenethiol.
What is the SMILES notation for 3-(3,4-difluorophenyl)benzenethiol?
The canonical SMILES for 3-(3,4-difluorophenyl)benzenethiol is Fc1ccc(-c2cccc(S)c2)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)benzenethiol?
The InChIKey is SAAHKYHYTOEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2S/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(15)6-8/h1-7,15H.
What are the key properties of 3-(3,4-difluorophenyl)benzenethiol?
3-(3,4-difluorophenyl)benzenethiol has a molecular weight of 222.26 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)benzenethiol is sourced from PubChem (CID 146011445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).