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

C5H7NOS3 — CID 89445709

IUPAC4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
SMILESC#CC1COS(=S)(=S)N1C
InChIInChI=1S/C5H7NOS3/c1-3-5-4-7-10(8,9)6(5)2/h1,5H,4H2,2H3
InChIKeyLEMBXWPUBRUIBU-UHFFFAOYSA-N
MW193.32 g/mol
LogP-0.14
Rot. Bonds

About 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine

4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine (PubChem CID 89445709) has the molecular formula C5H7NOS3 and a molecular weight of 193.32 g/mol. Its IUPAC name is 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine.

Molecular Properties

Compound Name4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
PubChem CID89445709
Molecular FormulaC5H7NOS3
Molecular Weight193.32 g/mol
Exact Mass192.97
IUPAC Name4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
SMILESC#CC1COS(=S)(=S)N1C
InChIInChI=1S/C5H7NOS3/c1-3-5-4-7-10(8,9)6(5)2/h1,5H,4H2,2H3
InChIKeyLEMBXWPUBRUIBU-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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Related Compounds

4-Ethynyl-3-methyloxathiazolidine 2,2-dioxide
CID 88889576
4-Ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
CID 88889583
4,5-Diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
CID 88890097
4,5-Diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
CID 88890100
4,5-Diethynyl-3-methyloxathiazolidine
CID 89441918
5-Ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
CID 89445776
4-Ethynyl-3-methyloxathiazolidine 2-oxide
CID 89445794
4-Ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
CID 89445816
5-Ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
CID 89445818
4,5-Diethynyl-3-methyl-2-sulfanylideneoxathiazolidine
CID 89446406

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The IUPAC name of 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine (CID 89445709) is 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine.
What is the SMILES notation for 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The canonical SMILES for 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine is C#CC1COS(=S)(=S)N1C.
What is the InChIKey of 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The InChIKey is LEMBXWPUBRUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS3/c1-3-5-4-7-10(8,9)6(5)2/h1,5H,4H2,2H3.
What are the key properties of 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
4-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 4-ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine is sourced from PubChem (CID 89445709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).