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

C8H13NO3S — CID 81039292

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C8H13NO3S/c1-2-8(10)9-6-7-4-3-5-13(7,11)12/h2,7H,1,3-6H2,(H,9,10)
InChIKeyNUXAUHZQVCCVQF-UHFFFAOYSA-N
MW203.26 g/mol
LogP-0.13
Rot. Bonds3

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

N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide (PubChem CID 81039292) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
PubChem CID81039292
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C8H13NO3S/c1-2-8(10)9-6-7-4-3-5-13(7,11)12/h2,7H,1,3-6H2,(H,9,10)
InChIKeyNUXAUHZQVCCVQF-UHFFFAOYSA-N
XLogP-0.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide (CID 81039292) is N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide is C=CC(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
The InChIKey is NUXAUHZQVCCVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-2-8(10)9-6-7-4-3-5-13(7,11)12/h2,7H,1,3-6H2,(H,9,10).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide has a molecular weight of 203.26 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 81039292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).