2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile

C13H22N2O3S2 — CID 66376207

IUPAC2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C13H22N2O3S2/c1-4-13(5-2,10-14)12(16)15-7-8-19-9-11(15)20(17,18)6-3/h11H,4-9H2,1-3H3
InChIKeyGFLZGDFZNZCCAP-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.65
Rot. Bonds5

About 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile

2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile (PubChem CID 66376207) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile
PubChem CID66376207
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C13H22N2O3S2/c1-4-13(5-2,10-14)12(16)15-7-8-19-9-11(15)20(17,18)6-3/h11H,4-9H2,1-3H3
InChIKeyGFLZGDFZNZCCAP-UHFFFAOYSA-N
XLogP1.65
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile?
The IUPAC name of 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile (CID 66376207) is 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile.
What is the SMILES notation for 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile?
The canonical SMILES for 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile is CCC(C#N)(CC)C(=O)N1CCSCC1S(=O)(=O)CC.
What is the InChIKey of 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile?
The InChIKey is GFLZGDFZNZCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-4-13(5-2,10-14)12(16)15-7-8-19-9-11(15)20(17,18)6-3/h11H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile?
2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile has a molecular weight of 318.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile is sourced from PubChem (CID 66376207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).