3-(2-aminobutylsulfinylmethyl)benzonitrile

C12H16N2OS — CID 81188233

IUPAC3-(2-aminobutylsulfinylmethyl)benzonitrile
SMILESCCC(N)CS(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2OS/c1-2-12(14)9-16(15)8-11-5-3-4-10(6-11)7-13/h3-6,12H,2,8-9,14H2,1H3
InChIKeyDXSLBEGKIYNBIY-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.54
Rot. Bonds5

About 3-(2-aminobutylsulfinylmethyl)benzonitrile

3-(2-aminobutylsulfinylmethyl)benzonitrile (PubChem CID 81188233) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(2-aminobutylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-aminobutylsulfinylmethyl)benzonitrile
PubChem CID81188233
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(2-aminobutylsulfinylmethyl)benzonitrile
SMILESCCC(N)CS(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2OS/c1-2-12(14)9-16(15)8-11-5-3-4-10(6-11)7-13/h3-6,12H,2,8-9,14H2,1H3
InChIKeyDXSLBEGKIYNBIY-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

3-(pentylsulfinylmethyl)benzonitrile
CID 103912051
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine
CID 81189509
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
3-(2-methylbutyl)benzonitrile
CID 56618618
3-(3-aminopentanoyl)benzonitrile
CID 81463391
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808
3-propylbenzonitrile
CID 18415311
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutylsulfinylmethyl)benzonitrile?
The IUPAC name of 3-(2-aminobutylsulfinylmethyl)benzonitrile (CID 81188233) is 3-(2-aminobutylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 3-(2-aminobutylsulfinylmethyl)benzonitrile?
The canonical SMILES for 3-(2-aminobutylsulfinylmethyl)benzonitrile is CCC(N)CS(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-aminobutylsulfinylmethyl)benzonitrile?
The InChIKey is DXSLBEGKIYNBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-12(14)9-16(15)8-11-5-3-4-10(6-11)7-13/h3-6,12H,2,8-9,14H2,1H3.
What are the key properties of 3-(2-aminobutylsulfinylmethyl)benzonitrile?
3-(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 3-(2-aminobutylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 81188233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).