5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide

C5H7NO2S2 — CID 89445787

IUPAC5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
SMILESC#CC1CN(C)S(=O)(=S)O1
InChIInChI=1S/C5H7NO2S2/c1-3-5-4-6(2)10(7,9)8-5/h1,5H,4H2,2H3
InChIKeyBEZKLJQFKIUORA-UHFFFAOYSA-N
MW177.25 g/mol
LogP-0.47
Rot. Bonds

About 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide

5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide (PubChem CID 89445787) has the molecular formula C5H7NO2S2 and a molecular weight of 177.25 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide.

Molecular Properties

Compound Name5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
PubChem CID89445787
Molecular FormulaC5H7NO2S2
Molecular Weight177.25 g/mol
Exact Mass176.99
IUPAC Name5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
SMILESC#CC1CN(C)S(=O)(=S)O1
InChIInChI=1S/C5H7NO2S2/c1-3-5-4-6(2)10(7,9)8-5/h1,5H,4H2,2H3
InChIKeyBEZKLJQFKIUORA-UHFFFAOYSA-N
XLogP-0.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
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 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
The IUPAC name of 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide (CID 89445787) is 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide.
What is the SMILES notation for 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
The canonical SMILES for 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide is C#CC1CN(C)S(=O)(=S)O1.
What is the InChIKey of 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
The InChIKey is BEZKLJQFKIUORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S2/c1-3-5-4-6(2)10(7,9)8-5/h1,5H,4H2,2H3.
What are the key properties of 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide?
5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide has a molecular weight of 177.25 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 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide is sourced from PubChem (CID 89445787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).