2-cyano-N-(1,1-dioxothietan-3-yl)butanamide

C8H12N2O3S — CID 130820222

IUPAC2-cyano-N-(1,1-dioxothietan-3-yl)butanamide
SMILESCCC(C#N)C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C8H12N2O3S/c1-2-6(3-9)8(11)10-7-4-14(12,13)5-7/h6-7H,2,4-5H2,1H3,(H,10,11)
InChIKeyWREOUYQFNYVPHJ-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.55
Rot. Bonds3

About 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide

2-cyano-N-(1,1-dioxothietan-3-yl)butanamide (PubChem CID 130820222) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxothietan-3-yl)butanamide
PubChem CID130820222
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-cyano-N-(1,1-dioxothietan-3-yl)butanamide
SMILESCCC(C#N)C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C8H12N2O3S/c1-2-6(3-9)8(11)10-7-4-14(12,13)5-7/h6-7H,2,4-5H2,1H3,(H,10,11)
InChIKeyWREOUYQFNYVPHJ-UHFFFAOYSA-N
XLogP-0.55
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,1-dioxothietan-3-yl)amino]butanenitrile
CID 127015023
2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide
CID 79401012
(2-cyanobutanoylamino)urea
CID 14198973
2-cyano-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 62641160
2-cyano-N-(6-hydroxyhexyl)butanamide
CID 107853067
2-cyano-N-hexan-2-ylbutanamide
CID 62199313
2-cyano-N-(3,3-dimethylcyclopentyl)pentanamide
CID 114546516
2-cyano-N-[2-(2-hydroxyethoxy)ethyl]butanamide
CID 62499294
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
2-cyano-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 113408600
2-cyano-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 106325478
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide?
The IUPAC name of 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide (CID 130820222) is 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide is CCC(C#N)C(=O)NC1CS(=O)(=O)C1.
What is the InChIKey of 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide?
The InChIKey is WREOUYQFNYVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-6(3-9)8(11)10-7-4-14(12,13)5-7/h6-7H,2,4-5H2,1H3,(H,10,11).
What are the key properties of 2-cyano-N-(1,1-dioxothietan-3-yl)butanamide?
2-cyano-N-(1,1-dioxothietan-3-yl)butanamide has a molecular weight of 216.26 g/mol, XLogP of -0.55, 3 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-dioxothietan-3-yl)butanamide is sourced from PubChem (CID 130820222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).