1-ethylsulfonylethane;2-phenylbutanenitrile

C14H21NO2S — CID 174853089

IUPAC1-ethylsulfonylethane;2-phenylbutanenitrile
SMILESCCC(C#N)c1ccccc1.CCS(=O)(=O)CC
InChIInChI=1S/C10H11N.C4H10O2S/c1-2-9(8-11)10-6-4-3-5-7-10;1-3-7(5,6)4-2/h3-7,9H,2H2,1H3;3-4H2,1-2H3
InChIKeyMKNOVORYIZHDIY-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.14
Rot. Bonds4

About 1-ethylsulfonylethane;2-phenylbutanenitrile

1-ethylsulfonylethane;2-phenylbutanenitrile (PubChem CID 174853089) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-ethylsulfonylethane;2-phenylbutanenitrile.

Molecular Properties

Compound Name1-ethylsulfonylethane;2-phenylbutanenitrile
PubChem CID174853089
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-ethylsulfonylethane;2-phenylbutanenitrile
SMILESCCC(C#N)c1ccccc1.CCS(=O)(=O)CC
InChIInChI=1S/C10H11N.C4H10O2S/c1-2-9(8-11)10-6-4-3-5-7-10;1-3-7(5,6)4-2/h3-7,9H,2H2,1H3;3-4H2,1-2H3
InChIKeyMKNOVORYIZHDIY-UHFFFAOYSA-N
XLogP3.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-phenylbutanenitrile
CID 91343198
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
2-(3-tert-butylphenyl)butanenitrile
CID 139769184
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
3-hydroxy-2-phenylpropanenitrile
CID 11008065
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
6-phenylocta-2,4-diynenitrile
CID 20795369
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
2-phenyl-3-[propan-2-yl(propyl)amino]propanenitrile
CID 64538362
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylethane;2-phenylbutanenitrile?
The IUPAC name of 1-ethylsulfonylethane;2-phenylbutanenitrile (CID 174853089) is 1-ethylsulfonylethane;2-phenylbutanenitrile.
What is the SMILES notation for 1-ethylsulfonylethane;2-phenylbutanenitrile?
The canonical SMILES for 1-ethylsulfonylethane;2-phenylbutanenitrile is CCC(C#N)c1ccccc1.CCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonylethane;2-phenylbutanenitrile?
The InChIKey is MKNOVORYIZHDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C4H10O2S/c1-2-9(8-11)10-6-4-3-5-7-10;1-3-7(5,6)4-2/h3-7,9H,2H2,1H3;3-4H2,1-2H3.
What are the key properties of 1-ethylsulfonylethane;2-phenylbutanenitrile?
1-ethylsulfonylethane;2-phenylbutanenitrile has a molecular weight of 267.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylethane;2-phenylbutanenitrile is sourced from PubChem (CID 174853089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).