4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile

C16H14FNS — CID 28538828

IUPAC4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESCc1ccc(SCc2ccc(C#N)cc2F)c(C)c1
InChIInChI=1S/C16H14FNS/c1-11-3-6-16(12(2)7-11)19-10-14-5-4-13(9-18)8-15(14)17/h3-8H,10H2,1-2H3
InChIKeyFFKXDUOIODQSMF-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.61
Rot. Bonds3

About 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 28538828) has the molecular formula C16H14FNS and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID28538828
Molecular FormulaC16H14FNS
Molecular Weight271.36 g/mol
Exact Mass271.08
IUPAC Name4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESCc1ccc(SCc2ccc(C#N)cc2F)c(C)c1
InChIInChI=1S/C16H14FNS/c1-11-3-6-16(12(2)7-11)19-10-14-5-4-13(9-18)8-15(14)17/h3-8H,10H2,1-2H3
InChIKeyFFKXDUOIODQSMF-UHFFFAOYSA-N
XLogP4.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 79133447
2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249717
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 135933619
4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile
CID 163482710
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile (CID 28538828) is 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile is Cc1ccc(SCc2ccc(C#N)cc2F)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is FFKXDUOIODQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNS/c1-11-3-6-16(12(2)7-11)19-10-14-5-4-13(9-18)8-15(14)17/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 271.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 28538828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).