2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol

C19H22N2O3S — CID 143882177

IUPAC2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol
SMILESCS(=O)c1ccc(O)cc1.C[C@@H]1CCN(c2ccc(C#N)c(O)c2)C1
InChIInChI=1S/C12H14N2O.C7H8O2S/c1-9-4-5-14(8-9)11-3-2-10(7-13)12(15)6-11;1-10(9)7-4-2-6(8)3-5-7/h2-3,6,9,15H,4-5,8H2,1H3;2-5,8H,1H3/t9-;/m1./s1
InChIKeyYONMJDIHPJWTHH-SBSPUUFOSA-N
MW358.46 g/mol
LogP3.24
Rot. Bonds2

About 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol

2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol (PubChem CID 143882177) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol.

Molecular Properties

Compound Name2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol
PubChem CID143882177
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol
SMILESCS(=O)c1ccc(O)cc1.C[C@@H]1CCN(c2ccc(C#N)c(O)c2)C1
InChIInChI=1S/C12H14N2O.C7H8O2S/c1-9-4-5-14(8-9)11-3-2-10(7-13)12(15)6-11;1-10(9)7-4-2-6(8)3-5-7/h2-3,6,9,15H,4-5,8H2,1H3;2-5,8H,1H3/t9-;/m1./s1
InChIKeyYONMJDIHPJWTHH-SBSPUUFOSA-N
XLogP3.24
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221
ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile
CID 170761028
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
CID 114678522
2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid
CID 57277820
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75425353
2,4-dihydroxybenzonitrile
CID 3017520
2-hydroxy-4-(4-methylcyclohexyl)benzonitrile
CID 59903003
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
2-fluoro-4-methylsulfinylbenzonitrile
CID 174846235

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol?
The IUPAC name of 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol (CID 143882177) is 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol.
What is the SMILES notation for 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol?
The canonical SMILES for 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol is CS(=O)c1ccc(O)cc1.C[C@@H]1CCN(c2ccc(C#N)c(O)c2)C1.
What is the InChIKey of 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol?
The InChIKey is YONMJDIHPJWTHH-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H14N2O.C7H8O2S/c1-9-4-5-14(8-9)11-3-2-10(7-13)12(15)6-11;1-10(9)7-4-2-6(8)3-5-7/h2-3,6,9,15H,4-5,8H2,1H3;2-5,8H,1H3/t9-;/m1./s1.
What are the key properties of 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol?
2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol has a molecular weight of 358.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(3R)-3-methylpyrrolidin-1-yl]benzonitrile;4-methylsulfinylphenol is sourced from PubChem (CID 143882177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).