3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile

C16H13NOS — CID 113224931

IUPAC3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCSc1ccccc1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H13NOS/c1-19-15-10-6-5-9-13(15)16(18)14(11-17)12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyPSUCUEDIUDFCRI-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.90
Rot. Bonds4

About 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile

3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 113224931) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID113224931
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCSc1ccccc1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H13NOS/c1-19-15-10-6-5-9-13(15)16(18)14(11-17)12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyPSUCUEDIUDFCRI-UHFFFAOYSA-N
XLogP3.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
2-(2-methylsulfanylbenzoyl)butanenitrile
CID 79214594
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile (CID 113224931) is 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile is CSc1ccccc1C(=O)C(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is PSUCUEDIUDFCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-19-15-10-6-5-9-13(15)16(18)14(11-17)12-7-3-2-4-8-12/h2-10,14H,1H3.
What are the key properties of 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile?
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 267.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 113224931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).