3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile

C17H15NO3S — CID 91880262

IUPAC3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
SMILESCOc1ccc(SCC(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C17H15NO3S/c1-20-16-7-6-14(9-17(16)21-2)22-11-15(19)13-5-3-4-12(8-13)10-18/h3-9H,11H2,1-2H3
InChIKeyROXOWACCEAQOLD-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.55
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile

3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile (PubChem CID 91880262) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
PubChem CID91880262
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
SMILESCOc1ccc(SCC(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C17H15NO3S/c1-20-16-7-6-14(9-17(16)21-2)22-11-15(19)13-5-3-4-12(8-13)10-18/h3-9H,11H2,1-2H3
InChIKeyROXOWACCEAQOLD-UHFFFAOYSA-N
XLogP3.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid
CID 91880265
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile
CID 142913601
3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613283
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 5253453
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880247
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
CID 42805382
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(2-cyanoacetyl)benzonitrile
CID 23423882

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile (CID 91880262) is 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile is COc1ccc(SCC(=O)c2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile?
The InChIKey is ROXOWACCEAQOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-20-16-7-6-14(9-17(16)21-2)22-11-15(19)13-5-3-4-12(8-13)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile?
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile has a molecular weight of 313.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 91880262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).