3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile

C12H16N2OS — CID 81195170

IUPAC3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
SMILESCC(CCN)S(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2OS/c1-10(5-6-13)16(15)9-12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,9,13H2,1H3
InChIKeyOUSAEMVDUUMDLM-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.54
Rot. Bonds5

About 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile

3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile (PubChem CID 81195170) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
PubChem CID81195170
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
SMILESCC(CCN)S(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2OS/c1-10(5-6-13)16(15)9-12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,9,13H2,1H3
InChIKeyOUSAEMVDUUMDLM-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-[(3-bromophenyl)methylsulfinyl]butan-1-amine
CID 81195882
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
CID 81194675
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
CID 81193519
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051
3-(1-aminopropan-2-yloxymethyl)benzonitrile
CID 82352748
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile?
The IUPAC name of 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile (CID 81195170) is 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile?
The canonical SMILES for 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile is CC(CCN)S(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile?
The InChIKey is OUSAEMVDUUMDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-10(5-6-13)16(15)9-12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,9,13H2,1H3.
What are the key properties of 3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile?
3-(4-aminobutan-2-ylsulfinylmethyl)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-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 81195170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).