2,5-dimethoxy-4-methylsulfanylbenzonitrile

C10H11NO2S — CID 117298733

IUPAC2,5-dimethoxy-4-methylsulfanylbenzonitrile
SMILESCOc1cc(SC)c(OC)cc1C#N
InChIInChI=1S/C10H11NO2S/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,1-3H3
InChIKeyLHJJFBGSJZNJDQ-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.30
Rot. Bonds3

About 2,5-dimethoxy-4-methylsulfanylbenzonitrile

2,5-dimethoxy-4-methylsulfanylbenzonitrile (PubChem CID 117298733) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2,5-dimethoxy-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2,5-dimethoxy-4-methylsulfanylbenzonitrile
PubChem CID117298733
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2,5-dimethoxy-4-methylsulfanylbenzonitrile
SMILESCOc1cc(SC)c(OC)cc1C#N
InChIInChI=1S/C10H11NO2S/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,1-3H3
InChIKeyLHJJFBGSJZNJDQ-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

Analyze 2,5-dimethoxy-4-methylsulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-methoxy-4-methylsulfanylbenzonitrile
CID 91881052
4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile
CID 117296522
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile
CID 116955069
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
CID 115130098
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile
CID 117298364
2,4-dimethoxy-3-methylsulfanylbenzonitrile
CID 117298729

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-methylsulfanylbenzonitrile?
The IUPAC name of 2,5-dimethoxy-4-methylsulfanylbenzonitrile (CID 117298733) is 2,5-dimethoxy-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 2,5-dimethoxy-4-methylsulfanylbenzonitrile?
The canonical SMILES for 2,5-dimethoxy-4-methylsulfanylbenzonitrile is COc1cc(SC)c(OC)cc1C#N.
What is the InChIKey of 2,5-dimethoxy-4-methylsulfanylbenzonitrile?
The InChIKey is LHJJFBGSJZNJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,1-3H3.
What are the key properties of 2,5-dimethoxy-4-methylsulfanylbenzonitrile?
2,5-dimethoxy-4-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 2,5-dimethoxy-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 117298733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).