4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile

C8H16N2OS — CID 81175631

IUPAC4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)CCN
InChIInChI=1S/C8H16N2OS/c1-8(2,7-10)3-5-12(11)6-4-9/h3-6,9H2,1-2H3
InChIKeyFVEGRRSSOCXAGH-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.63
Rot. Bonds5

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

4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile (PubChem CID 81175631) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile
PubChem CID81175631
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)CCN
InChIInChI=1S/C8H16N2OS/c1-8(2,7-10)3-5-12(11)6-4-9/h3-6,9H2,1-2H3
InChIKeyFVEGRRSSOCXAGH-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile (CID 81175631) is 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)CCN.
What is the InChIKey of 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile?
The InChIKey is FVEGRRSSOCXAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-8(2,7-10)3-5-12(11)6-4-9/h3-6,9H2,1-2H3.
What are the key properties of 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile?
4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile has a molecular weight of 188.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfinyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81175631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).