2-(3-aminopropylsulfonyl)propanenitrile

C6H12N2O2S — CID 81187233

IUPAC2-(3-aminopropylsulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)CCCN
InChIInChI=1S/C6H12N2O2S/c1-6(5-8)11(9,10)4-2-3-7/h6H,2-4,7H2,1H3
InChIKeyOCMCIVOQABOHKI-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.34
Rot. Bonds4

About 2-(3-aminopropylsulfonyl)propanenitrile

2-(3-aminopropylsulfonyl)propanenitrile (PubChem CID 81187233) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(3-aminopropylsulfonyl)propanenitrile.

Molecular Properties

Compound Name2-(3-aminopropylsulfonyl)propanenitrile
PubChem CID81187233
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name2-(3-aminopropylsulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)CCCN
InChIInChI=1S/C6H12N2O2S/c1-6(5-8)11(9,10)4-2-3-7/h6H,2-4,7H2,1H3
InChIKeyOCMCIVOQABOHKI-UHFFFAOYSA-N
XLogP-0.34
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfonyl)propanenitrile?
The IUPAC name of 2-(3-aminopropylsulfonyl)propanenitrile (CID 81187233) is 2-(3-aminopropylsulfonyl)propanenitrile.
What is the SMILES notation for 2-(3-aminopropylsulfonyl)propanenitrile?
The canonical SMILES for 2-(3-aminopropylsulfonyl)propanenitrile is CC(C#N)S(=O)(=O)CCCN.
What is the InChIKey of 2-(3-aminopropylsulfonyl)propanenitrile?
The InChIKey is OCMCIVOQABOHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-6(5-8)11(9,10)4-2-3-7/h6H,2-4,7H2,1H3.
What are the key properties of 2-(3-aminopropylsulfonyl)propanenitrile?
2-(3-aminopropylsulfonyl)propanenitrile has a molecular weight of 176.24 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfonyl)propanenitrile is sourced from PubChem (CID 81187233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).