4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile

C8H16N2O2S — CID 81174211

IUPAC4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)CCN
InChIInChI=1S/C8H16N2O2S/c1-8(2,7-10)3-5-13(11,12)6-4-9/h3-6,9H2,1-2H3
InChIKeyABXWSZOIWWGWHV-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.30
Rot. Bonds5

About 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile

4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile (PubChem CID 81174211) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
PubChem CID81174211
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)CCN
InChIInChI=1S/C8H16N2O2S/c1-8(2,7-10)3-5-13(11,12)6-4-9/h3-6,9H2,1-2H3
InChIKeyABXWSZOIWWGWHV-UHFFFAOYSA-N
XLogP0.30
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81202180
5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
4-(cyclopentylmethylsulfonyl)-2,2-dimethylbutanenitrile
CID 65262986
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
2-(2-aminoethylsulfonyl)ethanamine;hydrochloride
CID 131728699
2-(2-tert-butylsulfonylethylsulfonyl)ethanamine
CID 106735655
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
2-(4-cyano-4-methylpentyl)sulfonylacetic acid
CID 65256013
4-fluoro-2,2-dimethylbutanenitrile
CID 126977208
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
2-propylsulfonylethanamine;hydrochloride
CID 87608994

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile (CID 81174211) is 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)CCN.
What is the InChIKey of 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile?
The InChIKey is ABXWSZOIWWGWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-8(2,7-10)3-5-13(11,12)6-4-9/h3-6,9H2,1-2H3.
What are the key properties of 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile?
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile has a molecular weight of 204.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81174211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).