2-[(2-chlorophenyl)methylsulfinyl]propanenitrile

C10H10ClNOS — CID 103291281

IUPAC2-[(2-chlorophenyl)methylsulfinyl]propanenitrile
SMILESCC(C#N)S(=O)Cc1ccccc1Cl
InChIInChI=1S/C10H10ClNOS/c1-8(6-12)14(13)7-9-4-2-3-5-10(9)11/h2-5,8H,7H2,1H3
InChIKeyIGBCLXVTFBMLCI-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.50
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile

2-[(2-chlorophenyl)methylsulfinyl]propanenitrile (PubChem CID 103291281) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfinyl]propanenitrile
PubChem CID103291281
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name2-[(2-chlorophenyl)methylsulfinyl]propanenitrile
SMILESCC(C#N)S(=O)Cc1ccccc1Cl
InChIInChI=1S/C10H10ClNOS/c1-8(6-12)14(13)7-9-4-2-3-5-10(9)11/h2-5,8H,7H2,1H3
InChIKeyIGBCLXVTFBMLCI-UHFFFAOYSA-N
XLogP2.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-benzyl-2-[(R)-(2-chlorophenyl)methylsulfinyl]propanamide
CID 95599465
(2R)-N-benzyl-2-[(S)-(2-chlorophenyl)methylsulfinyl]propanamide
CID 95599464
(2R)-2-[(S)-(2-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599468
2-[(2-chlorophenyl)methylsulfinyl]-N-propylpentan-3-amine
CID 103290329
2-[(2-chlorophenyl)methylsulfinyl]-1-phenylbutan-1-amine
CID 103290454
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
CID 103290393
(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169
2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile
CID 82127957
(2R)-2-[(S)-(2-chlorophenyl)methylsulfinyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 95331521
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
CID 103291275
3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
CID 103288480

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile (CID 103291281) is 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile is CC(C#N)S(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile?
The InChIKey is IGBCLXVTFBMLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-8(6-12)14(13)7-9-4-2-3-5-10(9)11/h2-5,8H,7H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile?
2-[(2-chlorophenyl)methylsulfinyl]propanenitrile has a molecular weight of 227.72 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfinyl]propanenitrile is sourced from PubChem (CID 103291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).