2-(3-methoxypropylsulfinylmethyl)benzonitrile

C12H15NO2S — CID 64691269

IUPAC2-(3-methoxypropylsulfinylmethyl)benzonitrile
SMILESCOCCCS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H15NO2S/c1-15-7-4-8-16(14)10-12-6-3-2-5-11(12)9-13/h2-3,5-6H,4,7-8,10H2,1H3
InChIKeyMBDHSPSFPQHHFL-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.84
Rot. Bonds6

About 2-(3-methoxypropylsulfinylmethyl)benzonitrile

2-(3-methoxypropylsulfinylmethyl)benzonitrile (PubChem CID 64691269) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfinylmethyl)benzonitrile
PubChem CID64691269
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(3-methoxypropylsulfinylmethyl)benzonitrile
SMILESCOCCCS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H15NO2S/c1-15-7-4-8-16(14)10-12-6-3-2-5-11(12)9-13/h2-3,5-6H,4,7-8,10H2,1H3
InChIKeyMBDHSPSFPQHHFL-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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

2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 107120039
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
CID 115463281
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
4-[(S)-(2-methoxyphenyl)methylsulfinyl]butanenitrile
CID 99602239
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
2-(2-methoxyethylsulfinylmethyl)aniline
CID 61287219
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
CID 64689814
2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
2-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 107937029

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-(3-methoxypropylsulfinylmethyl)benzonitrile (CID 64691269) is 2-(3-methoxypropylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-(3-methoxypropylsulfinylmethyl)benzonitrile is COCCCS(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-(3-methoxypropylsulfinylmethyl)benzonitrile?
The InChIKey is MBDHSPSFPQHHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-7-4-8-16(14)10-12-6-3-2-5-11(12)9-13/h2-3,5-6H,4,7-8,10H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfinylmethyl)benzonitrile?
2-(3-methoxypropylsulfinylmethyl)benzonitrile has a molecular weight of 237.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 64691269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).