2-(4-aminobutan-2-ylsulfinyl)butanenitrile

C8H16N2OS — CID 81193354

IUPAC2-(4-aminobutan-2-ylsulfinyl)butanenitrile
SMILESCCC(C#N)S(=O)C(C)CCN
InChIInChI=1S/C8H16N2OS/c1-3-8(6-10)12(11)7(2)4-5-9/h7-8H,3-5,9H2,1-2H3
InChIKeyPPVHUCFEBXYMOV-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.77
Rot. Bonds5

About 2-(4-aminobutan-2-ylsulfinyl)butanenitrile

2-(4-aminobutan-2-ylsulfinyl)butanenitrile (PubChem CID 81193354) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 2-(4-aminobutan-2-ylsulfinyl)butanenitrile.

Molecular Properties

Compound Name2-(4-aminobutan-2-ylsulfinyl)butanenitrile
PubChem CID81193354
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name2-(4-aminobutan-2-ylsulfinyl)butanenitrile
SMILESCCC(C#N)S(=O)C(C)CCN
InChIInChI=1S/C8H16N2OS/c1-3-8(6-10)12(11)7(2)4-5-9/h7-8H,3-5,9H2,1-2H3
InChIKeyPPVHUCFEBXYMOV-UHFFFAOYSA-N
XLogP0.77
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-ylsulfinyl)butanenitrile?
The IUPAC name of 2-(4-aminobutan-2-ylsulfinyl)butanenitrile (CID 81193354) is 2-(4-aminobutan-2-ylsulfinyl)butanenitrile.
What is the SMILES notation for 2-(4-aminobutan-2-ylsulfinyl)butanenitrile?
The canonical SMILES for 2-(4-aminobutan-2-ylsulfinyl)butanenitrile is CCC(C#N)S(=O)C(C)CCN.
What is the InChIKey of 2-(4-aminobutan-2-ylsulfinyl)butanenitrile?
The InChIKey is PPVHUCFEBXYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-3-8(6-10)12(11)7(2)4-5-9/h7-8H,3-5,9H2,1-2H3.
What are the key properties of 2-(4-aminobutan-2-ylsulfinyl)butanenitrile?
2-(4-aminobutan-2-ylsulfinyl)butanenitrile has a molecular weight of 188.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-ylsulfinyl)butanenitrile is sourced from PubChem (CID 81193354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).