2-benzylsulfanyl-2-phenylpropanenitrile

C16H15NS — CID 134975922

IUPAC2-benzylsulfanyl-2-phenylpropanenitrile
SMILESCC(C#N)(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NS/c1-16(13-17,15-10-6-3-7-11-15)18-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyCJKWFCOZBDCXRL-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.36
Rot. Bonds4

About 2-benzylsulfanyl-2-phenylpropanenitrile

2-benzylsulfanyl-2-phenylpropanenitrile (PubChem CID 134975922) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-2-phenylpropanenitrile
PubChem CID134975922
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name2-benzylsulfanyl-2-phenylpropanenitrile
SMILESCC(C#N)(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NS/c1-16(13-17,15-10-6-3-7-11-15)18-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyCJKWFCOZBDCXRL-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile
CID 134907577
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile
CID 142185352
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
2-phenyl-2-phenylmethoxypropanenitrile
CID 162364617
N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride
CID 141462781
tert-butylbenzene;methanimine
CID 174908280
2-methyl-2-[(E)-4-phenylbut-2-enyl]propanedinitrile
CID 14925254
2-benzyl-2-methylbutanenitrile
CID 65377862
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
2-(3-chlorophenyl)-2-methyl-3-phenylpropanenitrile
CID 117048203

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-2-phenylpropanenitrile?
The IUPAC name of 2-benzylsulfanyl-2-phenylpropanenitrile (CID 134975922) is 2-benzylsulfanyl-2-phenylpropanenitrile.
What is the SMILES notation for 2-benzylsulfanyl-2-phenylpropanenitrile?
The canonical SMILES for 2-benzylsulfanyl-2-phenylpropanenitrile is CC(C#N)(SCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-2-phenylpropanenitrile?
The InChIKey is CJKWFCOZBDCXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-16(13-17,15-10-6-3-7-11-15)18-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of 2-benzylsulfanyl-2-phenylpropanenitrile?
2-benzylsulfanyl-2-phenylpropanenitrile has a molecular weight of 253.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-2-phenylpropanenitrile is sourced from PubChem (CID 134975922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).