2,4-dimethoxy-3-methylsulfanylbenzonitrile

C10H11NO2S — CID 117298729

IUPAC2,4-dimethoxy-3-methylsulfanylbenzonitrile
SMILESCOc1ccc(C#N)c(OC)c1SC
InChIInChI=1S/C10H11NO2S/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKeyODFKHWUAZBZWOL-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.30
Rot. Bonds3

About 2,4-dimethoxy-3-methylsulfanylbenzonitrile

2,4-dimethoxy-3-methylsulfanylbenzonitrile (PubChem CID 117298729) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2,4-dimethoxy-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2,4-dimethoxy-3-methylsulfanylbenzonitrile
PubChem CID117298729
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2,4-dimethoxy-3-methylsulfanylbenzonitrile
SMILESCOc1ccc(C#N)c(OC)c1SC
InChIInChI=1S/C10H11NO2S/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKeyODFKHWUAZBZWOL-UHFFFAOYSA-N
XLogP2.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
2-methoxy-4-methylsulfanylbenzonitrile
CID 91881052
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
O-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117330895
2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
4,8-dimethoxynaphthalene-1-carbonitrile
CID 86178787

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-methylsulfanylbenzonitrile?
The IUPAC name of 2,4-dimethoxy-3-methylsulfanylbenzonitrile (CID 117298729) is 2,4-dimethoxy-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 2,4-dimethoxy-3-methylsulfanylbenzonitrile?
The canonical SMILES for 2,4-dimethoxy-3-methylsulfanylbenzonitrile is COc1ccc(C#N)c(OC)c1SC.
What is the InChIKey of 2,4-dimethoxy-3-methylsulfanylbenzonitrile?
The InChIKey is ODFKHWUAZBZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3.
What are the key properties of 2,4-dimethoxy-3-methylsulfanylbenzonitrile?
2,4-dimethoxy-3-methylsulfanylbenzonitrile has a molecular weight of 209.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 117298729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).