4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile

C10H20N2O2S — CID 81202180

IUPAC4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(CN)CS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H20N2O2S/c1-9(6-11)7-15(13,14)5-4-10(2,3)8-12/h9H,4-7,11H2,1-3H3
InChIKeyQIICGWDNLCEOTF-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.94
Rot. Bonds6

About 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile

4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile (PubChem CID 81202180) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
PubChem CID81202180
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(CN)CS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H20N2O2S/c1-9(6-11)7-15(13,14)5-4-10(2,3)8-12/h9H,4-7,11H2,1-3H3
InChIKeyQIICGWDNLCEOTF-UHFFFAOYSA-N
XLogP0.94
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile (CID 81202180) is 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile is CC(CN)CS(=O)(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile?
The InChIKey is QIICGWDNLCEOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-9(6-11)7-15(13,14)5-4-10(2,3)8-12/h9H,4-7,11H2,1-3H3.
What are the key properties of 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile?
4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile has a molecular weight of 232.35 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81202180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).