4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile

C16H14FNS — CID 107906073

IUPAC4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCc1cccc(CSCc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H14FNS/c1-12-3-2-4-13(7-12)10-19-11-15-8-16(17)6-5-14(15)9-18/h2-8H,10-11H2,1H3
InChIKeyGMLVNFUDTUTANZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.44
Rot. Bonds4

About 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile

4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 107906073) has the molecular formula C16H14FNS and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
PubChem CID107906073
Molecular FormulaC16H14FNS
Molecular Weight271.36 g/mol
Exact Mass271.08
IUPAC Name4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCc1cccc(CSCc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H14FNS/c1-12-3-2-4-13(7-12)10-19-11-15-8-16(17)6-5-14(15)9-18/h2-8H,10-11H2,1H3
InChIKeyGMLVNFUDTUTANZ-UHFFFAOYSA-N
XLogP4.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62765557
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
CID 71628583
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 62947000
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 66225641
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 113324161
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile (CID 107906073) is 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile is Cc1cccc(CSCc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is GMLVNFUDTUTANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNS/c1-12-3-2-4-13(7-12)10-19-11-15-8-16(17)6-5-14(15)9-18/h2-8H,10-11H2,1H3.
What are the key properties of 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile?
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 107906073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).