2-(benzylsulfanylmethyl)benzonitrile;fluoroform

C16H14F3NS — CID 70153729

IUPAC2-(benzylsulfanylmethyl)benzonitrile;fluoroform
SMILESFC(F)F.N#Cc1ccccc1CSCc1ccccc1
InChIInChI=1S/C15H13NS.CHF3/c16-10-14-8-4-5-9-15(14)12-17-11-13-6-2-1-3-7-13;2-1(3)4/h1-9H,11-12H2;1H
InChIKeyRVJREROPONQWNP-UHFFFAOYSA-N
MW309.36 g/mol
LogP5.17
Rot. Bonds4

About 2-(benzylsulfanylmethyl)benzonitrile;fluoroform

2-(benzylsulfanylmethyl)benzonitrile;fluoroform (PubChem CID 70153729) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)benzonitrile;fluoroform.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)benzonitrile;fluoroform
PubChem CID70153729
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-(benzylsulfanylmethyl)benzonitrile;fluoroform
SMILESFC(F)F.N#Cc1ccccc1CSCc1ccccc1
InChIInChI=1S/C15H13NS.CHF3/c16-10-14-8-4-5-9-15(14)12-17-11-13-6-2-1-3-7-13;2-1(3)4/h1-9H,11-12H2;1H
InChIKeyRVJREROPONQWNP-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)benzonitrile;fluoroform?
The IUPAC name of 2-(benzylsulfanylmethyl)benzonitrile;fluoroform (CID 70153729) is 2-(benzylsulfanylmethyl)benzonitrile;fluoroform.
What is the SMILES notation for 2-(benzylsulfanylmethyl)benzonitrile;fluoroform?
The canonical SMILES for 2-(benzylsulfanylmethyl)benzonitrile;fluoroform is FC(F)F.N#Cc1ccccc1CSCc1ccccc1.
What is the InChIKey of 2-(benzylsulfanylmethyl)benzonitrile;fluoroform?
The InChIKey is RVJREROPONQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS.CHF3/c16-10-14-8-4-5-9-15(14)12-17-11-13-6-2-1-3-7-13;2-1(3)4/h1-9H,11-12H2;1H.
What are the key properties of 2-(benzylsulfanylmethyl)benzonitrile;fluoroform?
2-(benzylsulfanylmethyl)benzonitrile;fluoroform has a molecular weight of 309.36 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)benzonitrile;fluoroform is sourced from PubChem (CID 70153729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).