2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile

C13H18N2O2S — CID 115131167

IUPAC2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
SMILESCOc1cc(SC)c(OC)cc1CN(C)CC#N
InChIInChI=1S/C13H18N2O2S/c1-15(6-5-14)9-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,6,9H2,1-4H3
InChIKeyVXNMNICKNNMPNE-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.38
Rot. Bonds6

About 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile

2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile (PubChem CID 115131167) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
PubChem CID115131167
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
SMILESCOc1cc(SC)c(OC)cc1CN(C)CC#N
InChIInChI=1S/C13H18N2O2S/c1-15(6-5-14)9-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,6,9H2,1-4H3
InChIKeyVXNMNICKNNMPNE-UHFFFAOYSA-N
XLogP2.38
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
CID 115225983
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223153
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 75482847
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
CID 115226937
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
CID 115130098
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile (CID 115131167) is 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile is COc1cc(SC)c(OC)cc1CN(C)CC#N.
What is the InChIKey of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile?
The InChIKey is VXNMNICKNNMPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-15(6-5-14)9-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,6,9H2,1-4H3.
What are the key properties of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile?
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 115131167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).