2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide

C12H20N2O3S — CID 62132151

IUPAC2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
SMILESCCC(C#N)(CC)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-12(4-2,9-13)11(15)14-7-10-5-6-18(16,17)8-10/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyKMAMEBBAOYSENJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.87
Rot. Bonds5

About 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide

2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide (PubChem CID 62132151) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
PubChem CID62132151
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
SMILESCCC(C#N)(CC)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-12(4-2,9-13)11(15)14-7-10-5-6-18(16,17)8-10/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyKMAMEBBAOYSENJ-UHFFFAOYSA-N
XLogP0.87
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(cyclopentylmethyl)-2-ethylbutanamide
CID 55207756
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
CID 114290613
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296193
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
1-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 80592027
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
CID 80554939
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide?
The IUPAC name of 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide (CID 62132151) is 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide.
What is the SMILES notation for 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide?
The canonical SMILES for 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide is CCC(C#N)(CC)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide?
The InChIKey is KMAMEBBAOYSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-12(4-2,9-13)11(15)14-7-10-5-6-18(16,17)8-10/h10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide?
2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide has a molecular weight of 272.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide is sourced from PubChem (CID 62132151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).