3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile

C14H19NOS — CID 107767357

IUPAC3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile
SMILESCC(C)CCS(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C14H19NOS/c1-12(2)9-11-17(16)14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14H,8-9,11H2,1-2H3
InChIKeyDVNYUGOSAUVKMU-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.44
Rot. Bonds6

About 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile

3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile (PubChem CID 107767357) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile
PubChem CID107767357
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile
SMILESCC(C)CCS(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C14H19NOS/c1-12(2)9-11-17(16)14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14H,8-9,11H2,1-2H3
InChIKeyDVNYUGOSAUVKMU-UHFFFAOYSA-N
XLogP3.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile
CID 64691543
3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile
CID 64690234
3-(3-methylbutoxy)-3-phenylpropanenitrile
CID 115001730
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102152439
3-phenylpent-4-enenitrile
CID 14767512
3-(1-phenylethylamino)pent-4-enenitrile
CID 67324977
2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid
CID 135365062
3-(1-phenylpropylamino)butanenitrile
CID 62306250
(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
3-(benzenesulfinyl)pentanenitrile
CID 64690029
1-(1-phenylpentylsulfinyl)pentylbenzene
CID 118387967

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile (CID 107767357) is 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile is CC(C)CCS(=O)C(CC#N)c1ccccc1.
What is the InChIKey of 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile?
The InChIKey is DVNYUGOSAUVKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12(2)9-11-17(16)14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14H,8-9,11H2,1-2H3.
What are the key properties of 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile?
3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile has a molecular weight of 249.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile is sourced from PubChem (CID 107767357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).