4-oxo-N-sulfanyloxetane-2-carboxamide

C4H5NO3S — CID 177133677

IUPAC4-oxo-N-sulfanyloxetane-2-carboxamide
SMILESO=C1CC(C(=O)NS)O1
InChIInChI=1S/C4H5NO3S/c6-3-1-2(8-3)4(7)5-9/h2,9H,1H2,(H,5,7)
InChIKeyRLLXZHLOKXCCEF-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.74
Rot. Bonds1

About 4-oxo-N-sulfanyloxetane-2-carboxamide

4-oxo-N-sulfanyloxetane-2-carboxamide (PubChem CID 177133677) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 4-oxo-N-sulfanyloxetane-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-sulfanyloxetane-2-carboxamide
PubChem CID177133677
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name4-oxo-N-sulfanyloxetane-2-carboxamide
SMILESO=C1CC(C(=O)NS)O1
InChIInChI=1S/C4H5NO3S/c6-3-1-2(8-3)4(7)5-9/h2,9H,1H2,(H,5,7)
InChIKeyRLLXZHLOKXCCEF-UHFFFAOYSA-N
XLogP-0.74
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-sulfanyloxetane-2-carboxamide?
The IUPAC name of 4-oxo-N-sulfanyloxetane-2-carboxamide (CID 177133677) is 4-oxo-N-sulfanyloxetane-2-carboxamide.
What is the SMILES notation for 4-oxo-N-sulfanyloxetane-2-carboxamide?
The canonical SMILES for 4-oxo-N-sulfanyloxetane-2-carboxamide is O=C1CC(C(=O)NS)O1.
What is the InChIKey of 4-oxo-N-sulfanyloxetane-2-carboxamide?
The InChIKey is RLLXZHLOKXCCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c6-3-1-2(8-3)4(7)5-9/h2,9H,1H2,(H,5,7).
What are the key properties of 4-oxo-N-sulfanyloxetane-2-carboxamide?
4-oxo-N-sulfanyloxetane-2-carboxamide has a molecular weight of 147.16 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-sulfanyloxetane-2-carboxamide is sourced from PubChem (CID 177133677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).