2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide

C10H16N2O3S — CID 114290964

IUPAC2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O3S/c1-3-10(2,7-11)9(13)12-8-4-5-16(14,15)6-8/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyNVBXCXBESMJNGC-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.23
Rot. Bonds3

About 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide

2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide (PubChem CID 114290964) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide
PubChem CID114290964
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O3S/c1-3-10(2,7-11)9(13)12-8-4-5-16(14,15)6-8/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyNVBXCXBESMJNGC-UHFFFAOYSA-N
XLogP0.23
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920246
2-cyano-N-(2,2-diethyloxan-4-yl)-2-methylbutanamide
CID 83029367
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(3-methylpentan-3-yl)-1,1-dioxothiolan-3-amine
CID 103829133
3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961203
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
CID 62132151
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide?
The IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide (CID 114290964) is 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide is CCC(C)(C#N)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide?
The InChIKey is NVBXCXBESMJNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-3-10(2,7-11)9(13)12-8-4-5-16(14,15)6-8/h8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide?
2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide has a molecular weight of 244.32 g/mol, XLogP of 0.23, 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-dioxothiolan-3-yl)-2-methylbutanamide is sourced from PubChem (CID 114290964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).