2-(naphthalen-2-ylsulfanylmethyl)benzonitrile

C18H13NS — CID 7571368

IUPAC2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1ccc2ccccc2c1
InChIInChI=1S/C18H13NS/c19-12-16-7-3-4-8-17(16)13-20-18-10-9-14-5-1-2-6-15(14)11-18/h1-11H,13H2
InChIKeyCGJGVOQRGPTVEY-UHFFFAOYSA-N
MW275.38 g/mol
LogP5.00
Rot. Bonds3

About 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile

2-(naphthalen-2-ylsulfanylmethyl)benzonitrile (PubChem CID 7571368) has the molecular formula C18H13NS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
PubChem CID7571368
Molecular FormulaC18H13NS
Molecular Weight275.38 g/mol
Exact Mass275.08
IUPAC Name2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1ccc2ccccc2c1
InChIInChI=1S/C18H13NS/c19-12-16-7-3-4-8-17(16)13-20-18-10-9-14-5-1-2-6-15(14)11-18/h1-11H,13H2
InChIKeyCGJGVOQRGPTVEY-UHFFFAOYSA-N
XLogP5.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile (CID 7571368) is 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is CGJGVOQRGPTVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NS/c19-12-16-7-3-4-8-17(16)13-20-18-10-9-14-5-1-2-6-15(14)11-18/h1-11H,13H2.
What are the key properties of 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 275.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 7571368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).