4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide

C7H7NO2S2 — CID 88890097

IUPAC4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
SMILESC#CC1OS(=O)(=S)N(C)C1C#C
InChIInChI=1S/C7H7NO2S2/c1-4-6-7(5-2)10-12(9,11)8(6)3/h1-2,6-7H,3H3
InChIKeyQOEFXRWAVLKPAP-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.47
Rot. Bonds

About 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide

4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide (PubChem CID 88890097) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
PubChem CID88890097
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
SMILESC#CC1OS(=O)(=S)N(C)C1C#C
InChIInChI=1S/C7H7NO2S2/c1-4-6-7(5-2)10-12(9,11)8(6)3/h1-2,6-7H,3H3
InChIKeyQOEFXRWAVLKPAP-UHFFFAOYSA-N
XLogP-0.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.47
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-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
The IUPAC name of 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide (CID 88890097) is 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide.
What is the SMILES notation for 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
The canonical SMILES for 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide is C#CC1OS(=O)(=S)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
The InChIKey is QOEFXRWAVLKPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c1-4-6-7(5-2)10-12(9,11)8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide has a molecular weight of 201.27 g/mol, XLogP of -0.47, 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-methyl-2-sulfanylideneoxathiazolidine 2-oxide is sourced from PubChem (CID 88890097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).