2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile

C23H21NOS — CID 118335116

IUPAC2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile
SMILESCOc1ccccc1SC(C#N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21NOS/c1-25-21-14-8-9-15-22(21)26-23(18-24,16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
InChIKeyLAPDAHJLFBOBCH-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.54
Rot. Bonds7

About 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile

2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile (PubChem CID 118335116) has the molecular formula C23H21NOS and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile
PubChem CID118335116
Molecular FormulaC23H21NOS
Molecular Weight359.49 g/mol
Exact Mass359.13
IUPAC Name2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile
SMILESCOc1ccccc1SC(C#N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21NOS/c1-25-21-14-8-9-15-22(21)26-23(18-24,16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
InChIKeyLAPDAHJLFBOBCH-UHFFFAOYSA-N
XLogP5.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile?
The IUPAC name of 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile (CID 118335116) is 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile.
What is the SMILES notation for 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile?
The canonical SMILES for 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile is COc1ccccc1SC(C#N)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile?
The InChIKey is LAPDAHJLFBOBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NOS/c1-25-21-14-8-9-15-22(21)26-23(18-24,16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3.
What are the key properties of 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile?
2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile has a molecular weight of 359.49 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(2-methoxyphenyl)sulfanyl-3-phenylpropanenitrile is sourced from PubChem (CID 118335116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).