5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine

C5H7NOS3 — CID 89445776

IUPAC5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
SMILESC#CC1CN(C)S(=S)(=S)O1
InChIInChI=1S/C5H7NOS3/c1-3-5-4-6(2)10(8,9)7-5/h1,5H,4H2,2H3
InChIKeyKKRYLTHPLYQGSQ-UHFFFAOYSA-N
MW193.32 g/mol
LogP-0.14
Rot. Bonds

About 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine

5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine (PubChem CID 89445776) has the molecular formula C5H7NOS3 and a molecular weight of 193.32 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine.

Molecular Properties

Compound Name5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
PubChem CID89445776
Molecular FormulaC5H7NOS3
Molecular Weight193.32 g/mol
Exact Mass192.97
IUPAC Name5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
SMILESC#CC1CN(C)S(=S)(=S)O1
InChIInChI=1S/C5H7NOS3/c1-3-5-4-6(2)10(8,9)7-5/h1,5H,4H2,2H3
InChIKeyKKRYLTHPLYQGSQ-UHFFFAOYSA-N
XLogP-0.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 5-0.14
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-2,2-bis(sulfanylidene)oxathiazolidine?
The IUPAC name of 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine (CID 89445776) is 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine.
What is the SMILES notation for 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The canonical SMILES for 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine is C#CC1CN(C)S(=S)(=S)O1.
What is the InChIKey of 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The InChIKey is KKRYLTHPLYQGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS3/c1-3-5-4-6(2)10(8,9)7-5/h1,5H,4H2,2H3.
What are the key properties of 5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
5-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine has a molecular weight of 193.32 g/mol, XLogP of -0.14, 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-2,2-bis(sulfanylidene)oxathiazolidine is sourced from PubChem (CID 89445776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).