4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile

C16H13NO2S — CID 61290551

IUPAC4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
SMILESCOc1ccccc1SCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H13NO2S/c1-19-15-4-2-3-5-16(15)20-11-14(18)13-8-6-12(10-17)7-9-13/h2-9H,11H2,1H3
InChIKeyYXHQULILPSLFHK-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.54
Rot. Bonds5

About 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile

4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile (PubChem CID 61290551) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
PubChem CID61290551
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
SMILESCOc1ccccc1SCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H13NO2S/c1-19-15-4-2-3-5-16(15)20-11-14(18)13-8-6-12(10-17)7-9-13/h2-9H,11H2,1H3
InChIKeyYXHQULILPSLFHK-UHFFFAOYSA-N
XLogP3.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 61292075
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile
CID 142913601
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
N,N-bis(2-cyanoethyl)-2-(2-methoxyphenyl)sulfanylacetamide
CID 51095132
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyphenyl)sulfanylethanone
CID 60593538
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
1-(4-chloro-3-methoxyphenyl)-2-(2-chlorophenyl)sulfanylethanone
CID 79700591
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile (CID 61290551) is 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile is COc1ccccc1SCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile?
The InChIKey is YXHQULILPSLFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-15-4-2-3-5-16(15)20-11-14(18)13-8-6-12(10-17)7-9-13/h2-9H,11H2,1H3.
What are the key properties of 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile?
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 61290551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).