4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile

C13H17NO2S — CID 99602580

IUPAC4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile
SMILESCOc1ccc(C)cc1C[S@](=O)CCCC#N
InChIInChI=1S/C13H17NO2S/c1-11-5-6-13(16-2)12(9-11)10-17(15)8-4-3-7-14/h5-6,9H,3-4,8,10H2,1-2H3/t17-/m1/s1
InChIKeyRMZSMYQSJAWVJD-QGZVFWFLSA-N
MW251.35 g/mol
LogP2.56
Rot. Bonds6

About 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile

4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile (PubChem CID 99602580) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile.

Molecular Properties

Compound Name4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile
PubChem CID99602580
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile
SMILESCOc1ccc(C)cc1C[S@](=O)CCCC#N
InChIInChI=1S/C13H17NO2S/c1-11-5-6-13(16-2)12(9-11)10-17(15)8-4-3-7-14/h5-6,9H,3-4,8,10H2,1-2H3/t17-/m1/s1
InChIKeyRMZSMYQSJAWVJD-QGZVFWFLSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile
CID 99602239
5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile
CID 79035594
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
2-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)propanenitrile
CID 63215318
2-but-3-ynyl-1-methoxy-4-methylbenzene
CID 82363112
3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
CID 21455630
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile?
The IUPAC name of 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile (CID 99602580) is 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile.
What is the SMILES notation for 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile?
The canonical SMILES for 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile is COc1ccc(C)cc1C[S@](=O)CCCC#N.
What is the InChIKey of 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile?
The InChIKey is RMZSMYQSJAWVJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-11-5-6-13(16-2)12(9-11)10-17(15)8-4-3-7-14/h5-6,9H,3-4,8,10H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile?
4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile has a molecular weight of 251.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(2-methoxy-5-methylphenyl)methylsulfinyl]butanenitrile is sourced from PubChem (CID 99602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).