4-(3-acetylphenyl)sulfanylbutanenitrile

C12H13NOS — CID 64661502

IUPAC4-(3-acetylphenyl)sulfanylbutanenitrile
SMILESCC(=O)c1cccc(SCCCC#N)c1
InChIInChI=1S/C12H13NOS/c1-10(14)11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9H,2-3,8H2,1H3
InChIKeyVIVUYXGPEUKMOU-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.29
Rot. Bonds5

About 4-(3-acetylphenyl)sulfanylbutanenitrile

4-(3-acetylphenyl)sulfanylbutanenitrile (PubChem CID 64661502) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(3-acetylphenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(3-acetylphenyl)sulfanylbutanenitrile
PubChem CID64661502
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-(3-acetylphenyl)sulfanylbutanenitrile
SMILESCC(=O)c1cccc(SCCCC#N)c1
InChIInChI=1S/C12H13NOS/c1-10(14)11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9H,2-3,8H2,1H3
InChIKeyVIVUYXGPEUKMOU-UHFFFAOYSA-N
XLogP3.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenyl)sulfanylbutanenitrile?
The IUPAC name of 4-(3-acetylphenyl)sulfanylbutanenitrile (CID 64661502) is 4-(3-acetylphenyl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(3-acetylphenyl)sulfanylbutanenitrile?
The canonical SMILES for 4-(3-acetylphenyl)sulfanylbutanenitrile is CC(=O)c1cccc(SCCCC#N)c1.
What is the InChIKey of 4-(3-acetylphenyl)sulfanylbutanenitrile?
The InChIKey is VIVUYXGPEUKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-10(14)11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9H,2-3,8H2,1H3.
What are the key properties of 4-(3-acetylphenyl)sulfanylbutanenitrile?
4-(3-acetylphenyl)sulfanylbutanenitrile has a molecular weight of 219.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenyl)sulfanylbutanenitrile is sourced from PubChem (CID 64661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).