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

C16H14FNS — CID 60705862

IUPAC4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCc1ccccc1CSCc1cc(C#N)ccc1F
InChIInChI=1S/C16H14FNS/c1-12-4-2-3-5-14(12)10-19-11-15-8-13(9-18)6-7-16(15)17/h2-8H,10-11H2,1H3
InChIKeyHPIQARHKHWGTFP-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.44
Rot. Bonds4

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

4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 60705862) has the molecular formula C16H14FNS and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
PubChem CID60705862
Molecular FormulaC16H14FNS
Molecular Weight271.36 g/mol
Exact Mass271.08
IUPAC Name4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCc1ccccc1CSCc1cc(C#N)ccc1F
InChIInChI=1S/C16H14FNS/c1-12-4-2-3-5-14(12)10-19-11-15-8-13(9-18)6-7-16(15)17/h2-8H,10-11H2,1H3
InChIKeyHPIQARHKHWGTFP-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

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4-(ethylsulfanylmethyl)-3-methylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile (CID 60705862) is 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile is Cc1ccccc1CSCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is HPIQARHKHWGTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNS/c1-12-4-2-3-5-14(12)10-19-11-15-8-13(9-18)6-7-16(15)17/h2-8H,10-11H2,1H3.
What are the key properties of 4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile?
4-fluoro-3-[(2-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-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 60705862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).