2-(2-aminobutylsulfinylmethyl)benzonitrile

C12H16N2OS — CID 81189156

IUPAC2-(2-aminobutylsulfinylmethyl)benzonitrile
SMILESCCC(N)CS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H16N2OS/c1-2-12(14)9-16(15)8-11-6-4-3-5-10(11)7-13/h3-6,12H,2,8-9,14H2,1H3
InChIKeyALRLEJIJQVKQHO-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.54
Rot. Bonds5

About 2-(2-aminobutylsulfinylmethyl)benzonitrile

2-(2-aminobutylsulfinylmethyl)benzonitrile (PubChem CID 81189156) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(2-aminobutylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-aminobutylsulfinylmethyl)benzonitrile
PubChem CID81189156
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(2-aminobutylsulfinylmethyl)benzonitrile
SMILESCCC(N)CS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H16N2OS/c1-2-12(14)9-16(15)8-11-6-4-3-5-10(11)7-13/h3-6,12H,2,8-9,14H2,1H3
InChIKeyALRLEJIJQVKQHO-UHFFFAOYSA-N
XLogP1.54
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal
CID 142227488
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
2-(2-amino-3-oxopropyl)benzonitrile
CID 89390391
1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
CID 66399905
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-(2-aminobutylsulfinylmethyl)benzonitrile (CID 81189156) is 2-(2-aminobutylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-aminobutylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-(2-aminobutylsulfinylmethyl)benzonitrile is CCC(N)CS(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-(2-aminobutylsulfinylmethyl)benzonitrile?
The InChIKey is ALRLEJIJQVKQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-12(14)9-16(15)8-11-6-4-3-5-10(11)7-13/h3-6,12H,2,8-9,14H2,1H3.
What are the key properties of 2-(2-aminobutylsulfinylmethyl)benzonitrile?
2-(2-aminobutylsulfinylmethyl)benzonitrile has a molecular weight of 236.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 81189156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).