2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile

C11H13NO3S — CID 116853829

IUPAC2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
SMILESCOc1cc(OC)c(SCC#N)c(OC)c1
InChIInChI=1S/C11H13NO3S/c1-13-8-6-9(14-2)11(16-5-4-12)10(7-8)15-3/h6-7H,5H2,1-3H3
InChIKeyWMNOSISZJXRSJR-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.33
Rot. Bonds5

About 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile

2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile (PubChem CID 116853829) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
PubChem CID116853829
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
SMILESCOc1cc(OC)c(SCC#N)c(OC)c1
InChIInChI=1S/C11H13NO3S/c1-13-8-6-9(14-2)11(16-5-4-12)10(7-8)15-3/h6-7H,5H2,1-3H3
InChIKeyWMNOSISZJXRSJR-UHFFFAOYSA-N
XLogP2.33
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-6-methoxy-2,4-dimethylphenyl)sulfanylacetonitrile
CID 116853812
3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
CID 115131011
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
2-amino-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 43344273
2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
CID 44719636
3-(dimethylamino)-3-(2,4,6-trimethoxyphenyl)propanenitrile
CID 116909948
1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
CID 156744288
2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile
CID 116927675
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile (CID 116853829) is 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile is COc1cc(OC)c(SCC#N)c(OC)c1.
What is the InChIKey of 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile?
The InChIKey is WMNOSISZJXRSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-13-8-6-9(14-2)11(16-5-4-12)10(7-8)15-3/h6-7H,5H2,1-3H3.
What are the key properties of 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile?
2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile has a molecular weight of 239.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile is sourced from PubChem (CID 116853829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).