4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide

C7H7NO3S — CID 89446714

IUPAC4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide
SMILESC#CC1OS(=O)(=O)N(C)C1C#C
InChIInChI=1S/C7H7NO3S/c1-4-6-7(5-2)11-12(9,10)8(6)3/h1-2,6-7H,3H3
InChIKeyIIMSXCLTCCYQMP-UHFFFAOYSA-N
MW185.20 g/mol
LogP-0.80
Rot. Bonds

About 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide

4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide (PubChem CID 89446714) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide.

Molecular Properties

Compound Name4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide
PubChem CID89446714
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide
SMILESC#CC1OS(=O)(=O)N(C)C1C#C
InChIInChI=1S/C7H7NO3S/c1-4-6-7(5-2)11-12(9,10)8(6)3/h1-2,6-7H,3H3
InChIKeyIIMSXCLTCCYQMP-UHFFFAOYSA-N
XLogP-0.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide?
The IUPAC name of 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide (CID 89446714) is 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide.
What is the SMILES notation for 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide?
The canonical SMILES for 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide is C#CC1OS(=O)(=O)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide?
The InChIKey is IIMSXCLTCCYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-4-6-7(5-2)11-12(9,10)8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide?
4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide has a molecular weight of 185.20 g/mol, XLogP of -0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide is sourced from PubChem (CID 89446714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).