3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile

C11H13NO2S — CID 117033972

IUPAC3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
SMILESCOc1ccc(SCCC#N)c(OC)c1
InChIInChI=1S/C11H13NO2S/c1-13-9-4-5-11(10(8-9)14-2)15-7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKeyUWNCPGLHJLEQAX-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.71
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile

3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile (PubChem CID 117033972) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
PubChem CID117033972
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
SMILESCOc1ccc(SCCC#N)c(OC)c1
InChIInChI=1S/C11H13NO2S/c1-13-9-4-5-11(10(8-9)14-2)15-7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKeyUWNCPGLHJLEQAX-UHFFFAOYSA-N
XLogP2.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
CID 117033970
3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101342129
1-(difluoromethylsulfanyl)-2,4-dimethoxybenzene
CID 82079729
2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
CID 117035627
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
CID 116853829
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
CID 117035600
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile (CID 117033972) is 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile is COc1ccc(SCCC#N)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile?
The InChIKey is UWNCPGLHJLEQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-13-9-4-5-11(10(8-9)14-2)15-7-3-6-12/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile?
3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile has a molecular weight of 223.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 117033972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).