4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile

C14H9F2NS — CID 81282783

IUPAC4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2cc(F)ccc2F)ccc1C#N
InChIInChI=1S/C14H9F2NS/c1-9-6-12(4-2-10(9)8-17)18-14-7-11(15)3-5-13(14)16/h2-7H,1H3
InChIKeyLOBICCDLLBEUIS-UHFFFAOYSA-N
MW261.30 g/mol
LogP4.30
Rot. Bonds2

About 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile

4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile (PubChem CID 81282783) has the molecular formula C14H9F2NS and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile
PubChem CID81282783
Molecular FormulaC14H9F2NS
Molecular Weight261.30 g/mol
Exact Mass261.04
IUPAC Name4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2cc(F)ccc2F)ccc1C#N
InChIInChI=1S/C14H9F2NS/c1-9-6-12(4-2-10(9)8-17)18-14-7-11(15)3-5-13(14)16/h2-7H,1H3
InChIKeyLOBICCDLLBEUIS-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

2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 107110813
2-methyl-4-methylsulfanylbenzonitrile
CID 59186105
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
CID 59604553
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
5-fluoro-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63669230
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
4-ethylsulfanyl-2-methylbenzonitrile
CID 66878285
2-(2,5-difluorophenyl)sulfanyl-5-fluoro-4-methylaniline
CID 103591356

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile?
The IUPAC name of 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile (CID 81282783) is 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile?
The canonical SMILES for 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile is Cc1cc(Sc2cc(F)ccc2F)ccc1C#N.
What is the InChIKey of 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile?
The InChIKey is LOBICCDLLBEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NS/c1-9-6-12(4-2-10(9)8-17)18-14-7-11(15)3-5-13(14)16/h2-7H,1H3.
What are the key properties of 4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile?
4-(2,5-difluorophenyl)sulfanyl-2-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-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 81282783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).