4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile

C14H9F2NS — CID 54934140

IUPAC4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Sc1ccc(F)cc1F
InChIInChI=1S/C14H9F2NS/c1-9-6-10(8-17)2-4-13(9)18-14-5-3-11(15)7-12(14)16/h2-7H,1H3
InChIKeyGYXVOFWVYFUBLH-UHFFFAOYSA-N
MW261.30 g/mol
LogP4.30
Rot. Bonds2

About 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile

4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile (PubChem CID 54934140) has the molecular formula C14H9F2NS and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
PubChem CID54934140
Molecular FormulaC14H9F2NS
Molecular Weight261.30 g/mol
Exact Mass261.04
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Sc1ccc(F)cc1F
InChIInChI=1S/C14H9F2NS/c1-9-6-10(8-17)2-4-13(9)18-14-5-3-11(15)7-12(14)16/h2-7H,1H3
InChIKeyGYXVOFWVYFUBLH-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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Related Compounds

4-fluoro-3-methylbenzonitrile
CID 2779180
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
2-[4-(2,4-difluorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 55240458
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
4-(2,5-difluoroanilino)-3-methylbenzonitrile
CID 54934561
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
3-methyl-4-pyridin-2-ylsulfanylbenzonitrile
CID 60928811
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 61346090
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
CID 55232916

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile (CID 54934140) is 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1Sc1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile?
The InChIKey is GYXVOFWVYFUBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NS/c1-9-6-10(8-17)2-4-13(9)18-14-5-3-11(15)7-12(14)16/h2-7H,1H3.
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile?
4-(2,4-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 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile is sourced from PubChem (CID 54934140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).