2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile

C14H9F2NS — CID 107110813

IUPAC2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1cc(F)ccc1F
InChIInChI=1S/C14H9F2NS/c1-9-3-2-4-10(8-17)14(9)18-13-7-11(15)5-6-12(13)16/h2-7H,1H3
InChIKeyXXQKCWRDFXBFBH-UHFFFAOYSA-N
MW261.30 g/mol
LogP4.30
Rot. Bonds2

About 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile

2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile (PubChem CID 107110813) has the molecular formula C14H9F2NS and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile
PubChem CID107110813
Molecular FormulaC14H9F2NS
Molecular Weight261.30 g/mol
Exact Mass261.04
IUPAC Name2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1cc(F)ccc1F
InChIInChI=1S/C14H9F2NS/c1-9-3-2-4-10(8-17)14(9)18-13-7-11(15)5-6-12(13)16/h2-7H,1H3
InChIKeyXXQKCWRDFXBFBH-UHFFFAOYSA-N
XLogP4.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile (CID 107110813) is 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile is Cc1cccc(C#N)c1Sc1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile?
The InChIKey is XXQKCWRDFXBFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NS/c1-9-3-2-4-10(8-17)14(9)18-13-7-11(15)5-6-12(13)16/h2-7H,1H3.
What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile?
2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile is sourced from PubChem (CID 107110813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).