4-ethynyl-3-methyloxathiazolidine 2,2-dioxide

C5H7NO3S — CID 88889576

IUPAC4-ethynyl-3-methyloxathiazolidine 2,2-dioxide
SMILESC#CC1COS(=O)(=O)N1C
InChIInChI=1S/C5H7NO3S/c1-3-5-4-9-10(7,8)6(5)2/h1,5H,4H2,2H3
InChIKeyXCLDNAVYKKGUTH-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.81
Rot. Bonds

About 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide

4-ethynyl-3-methyloxathiazolidine 2,2-dioxide (PubChem CID 88889576) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyl-3-methyloxathiazolidine 2,2-dioxide
PubChem CID88889576
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name4-ethynyl-3-methyloxathiazolidine 2,2-dioxide
SMILESC#CC1COS(=O)(=O)N1C
InChIInChI=1S/C5H7NO3S/c1-3-5-4-9-10(7,8)6(5)2/h1,5H,4H2,2H3
InChIKeyXCLDNAVYKKGUTH-UHFFFAOYSA-N
XLogP-0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
The IUPAC name of 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide (CID 88889576) is 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide.
What is the SMILES notation for 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
The canonical SMILES for 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide is C#CC1COS(=O)(=O)N1C.
What is the InChIKey of 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
The InChIKey is XCLDNAVYKKGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-3-5-4-9-10(7,8)6(5)2/h1,5H,4H2,2H3.
What are the key properties of 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
4-ethynyl-3-methyloxathiazolidine 2,2-dioxide has a molecular weight of 161.18 g/mol, XLogP of -0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-methyloxathiazolidine 2,2-dioxide is sourced from PubChem (CID 88889576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).