N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide

C8H13NO3S — CID 3806585

IUPACN-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO3S/c1-6(2)8(10)9-7-3-4-13(11,12)5-7/h7H,1,3-5H2,2H3,(H,9,10)
InChIKeyDOBQQFWGWLXMDI-UHFFFAOYSA-N
MW203.26 g/mol
LogP-0.13
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide

N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide (PubChem CID 3806585) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
PubChem CID3806585
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO3S/c1-6(2)8(10)9-7-3-4-13(11,12)5-7/h7H,1,3-5H2,2H3,(H,9,10)
InChIKeyDOBQQFWGWLXMDI-UHFFFAOYSA-N
XLogP-0.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991603
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
CID 170117431
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 108524869

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide (CID 3806585) is N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide is C=C(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
The InChIKey is DOBQQFWGWLXMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6(2)8(10)9-7-3-4-13(11,12)5-7/h7H,1,3-5H2,2H3,(H,9,10).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide has a molecular weight of 203.26 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 3806585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).