N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

C7H11NO3S — CID 7731959

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H11NO3S/c1-2-7(9)8-6-3-4-12(10,11)5-6/h2,6H,1,3-5H2,(H,8,9)/t6-/m1/s1
InChIKeyIRGPHZQJUMCKCV-ZCFIWIBFSA-N
MW189.24 g/mol
LogP-0.52
Rot. Bonds2

About N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (PubChem CID 7731959) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
PubChem CID7731959
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H11NO3S/c1-2-7(9)8-6-3-4-12(10,11)5-6/h2,6H,1,3-5H2,(H,8,9)/t6-/m1/s1
InChIKeyIRGPHZQJUMCKCV-ZCFIWIBFSA-N
XLogP-0.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.52
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (CID 7731959) is N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The InChIKey is IRGPHZQJUMCKCV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-7(9)8-6-3-4-12(10,11)5-6/h2,6H,1,3-5H2,(H,8,9)/t6-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide has a molecular weight of 189.24 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is sourced from PubChem (CID 7731959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).