4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile

C12H15NO2S — CID 99602239

IUPAC4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile
SMILESCOc1ccccc1C[S@@](=O)CCCC#N
InChIInChI=1S/C12H15NO2S/c1-15-12-7-3-2-6-11(12)10-16(14)9-5-4-8-13/h2-3,6-7H,4-5,9-10H2,1H3/t16-/m0/s1
InChIKeyLFPRBELWLUAJEP-INIZCTEOSA-N
MW237.32 g/mol
LogP2.25
Rot. Bonds6

About 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile

4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile (PubChem CID 99602239) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile.

Molecular Properties

Compound Name4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile
PubChem CID99602239
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile
SMILESCOc1ccccc1C[S@@](=O)CCCC#N
InChIInChI=1S/C12H15NO2S/c1-15-12-7-3-2-6-11(12)10-16(14)9-5-4-8-13/h2-3,6-7H,4-5,9-10H2,1H3/t16-/m0/s1
InChIKeyLFPRBELWLUAJEP-INIZCTEOSA-N
XLogP2.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile 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

4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile
CID 99602580
N-(4-cyanobutyl)-2-(2-methoxyphenyl)acetamide
CID 63284741
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
CID 103291275
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94685610
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 107120039
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
(2-methoxyphenyl)methyl selenocyanate
CID 10331260

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile?
The IUPAC name of 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile (CID 99602239) is 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile.
What is the SMILES notation for 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile?
The canonical SMILES for 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile is COc1ccccc1C[S@@](=O)CCCC#N.
What is the InChIKey of 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile?
The InChIKey is LFPRBELWLUAJEP-INIZCTEOSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-12-7-3-2-6-11(12)10-16(14)9-5-4-8-13/h2-3,6-7H,4-5,9-10H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile?
4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile is sourced from PubChem (CID 99602239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).