2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile

C12H16N2OS — CID 81202370

IUPAC2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
SMILESCC(CN)CS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H16N2OS/c1-10(6-13)8-16(15)9-12-5-3-2-4-11(12)7-14/h2-5,10H,6,8-9,13H2,1H3
InChIKeyGKFZROHTUMSMAK-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.40
Rot. Bonds5

About 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile

2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile (PubChem CID 81202370) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
PubChem CID81202370
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
SMILESCC(CN)CS(=O)Cc1ccccc1C#N
InChIInChI=1S/C12H16N2OS/c1-10(6-13)8-16(15)9-12-5-3-2-4-11(12)7-14/h2-5,10H,6,8-9,13H2,1H3
InChIKeyGKFZROHTUMSMAK-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile (CID 81202370) is 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile is CC(CN)CS(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile?
The InChIKey is GKFZROHTUMSMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-10(6-13)8-16(15)9-12-5-3-2-4-11(12)7-14/h2-5,10H,6,8-9,13H2,1H3.
What are the key properties of 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile?
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile has a molecular weight of 236.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 81202370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).