2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile

C12H15NO2S — CID 117035600

IUPAC2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
SMILESCCC(C#N)Sc1cc(OC)ccc1OC
InChIInChI=1S/C12H15NO2S/c1-4-10(8-13)16-12-7-9(14-2)5-6-11(12)15-3/h5-7,10H,4H2,1-3H3
InChIKeyPHPCRDIKVXQWDQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.10
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile

2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile (PubChem CID 117035600) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
PubChem CID117035600
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
SMILESCCC(C#N)Sc1cc(OC)ccc1OC
InChIInChI=1S/C12H15NO2S/c1-4-10(8-13)16-12-7-9(14-2)5-6-11(12)15-3/h5-7,10H,4H2,1-3H3
InChIKeyPHPCRDIKVXQWDQ-UHFFFAOYSA-N
XLogP3.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile
CID 117035597
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034749
2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
CID 117035627
3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
2-(2-hydroxy-4-methoxyphenoxy)acetonitrile
CID 130057675
3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646215
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267
2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
CID 79518067

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile (CID 117035600) is 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile is CCC(C#N)Sc1cc(OC)ccc1OC.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile?
The InChIKey is PHPCRDIKVXQWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-10(8-13)16-12-7-9(14-2)5-6-11(12)15-3/h5-7,10H,4H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile?
2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile has a molecular weight of 237.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile is sourced from PubChem (CID 117035600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).