4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile

C17H15NOS — CID 43225040

IUPAC4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
SMILESCc1ccc(SCC(=O)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C17H15NOS/c1-12-3-8-17(13(2)9-12)20-11-16(19)15-6-4-14(10-18)5-7-15/h3-9H,11H2,1-2H3
InChIKeyNWRFBOBDGOPZEA-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.15
Rot. Bonds4

About 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile

4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile (PubChem CID 43225040) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
PubChem CID43225040
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
SMILESCc1ccc(SCC(=O)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C17H15NOS/c1-12-3-8-17(13(2)9-12)20-11-16(19)15-6-4-14(10-18)5-7-15/h3-9H,11H2,1-2H3
InChIKeyNWRFBOBDGOPZEA-UHFFFAOYSA-N
XLogP4.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
2-(2,4-dimethylphenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43413772
2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone
CID 43413768
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
CID 61290551
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 63172354
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 30422819
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-cyanophenyl)acetamide
CID 43302970

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile (CID 43225040) is 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile is Cc1ccc(SCC(=O)c2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile?
The InChIKey is NWRFBOBDGOPZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c1-12-3-8-17(13(2)9-12)20-11-16(19)15-6-4-14(10-18)5-7-15/h3-9H,11H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile?
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile has a molecular weight of 281.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 43225040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).