4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine

C7H7NOS3 — CID 88890100

IUPAC4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
SMILESC#CC1OS(=S)(=S)N(C)C1C#C
InChIInChI=1S/C7H7NOS3/c1-4-6-7(5-2)9-12(10,11)8(6)3/h1-2,6-7H,3H3
InChIKeyZWLUCYSVQKSZSV-UHFFFAOYSA-N
MW217.34 g/mol
LogP-0.14
Rot. Bonds

About 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine

4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine (PubChem CID 88890100) has the molecular formula C7H7NOS3 and a molecular weight of 217.34 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine.

Molecular Properties

Compound Name4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
PubChem CID88890100
Molecular FormulaC7H7NOS3
Molecular Weight217.34 g/mol
Exact Mass216.97
IUPAC Name4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
SMILESC#CC1OS(=S)(=S)N(C)C1C#C
InChIInChI=1S/C7H7NOS3/c1-4-6-7(5-2)9-12(10,11)8(6)3/h1-2,6-7H,3H3
InChIKeyZWLUCYSVQKSZSV-UHFFFAOYSA-N
XLogP-0.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
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-methyl-2-sulfanylideneoxathiazolidine
CID 88889583
(5R)-4,5-diethynyl-3-methyloxathiazolidine 2,2-dioxide
CID 88890089
4,5-Diethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
CID 88890097
4,5-Diethynyl-3-methyloxathiazolidine
CID 89441918
4-Ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
CID 89445709
5-Ethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
CID 89445776
5-Ethynyl-3-methyloxathiazolidine 2,2-dioxide
CID 89445783
5-Ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
CID 89445787
4-Ethynyl-3-methyl-2-sulfanylideneoxathiazolidine 2-oxide
CID 89445816
5-Ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
CID 89445818
5-Ethynyl-3-methyloxathiazolidine 2-oxide
CID 89445865
4,5-Diethynyl-3-methyl-2-sulfanylideneoxathiazolidine
CID 89446406

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The IUPAC name of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine (CID 88890100) is 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine.
What is the SMILES notation for 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The canonical SMILES for 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine is C#CC1OS(=S)(=S)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
The InChIKey is ZWLUCYSVQKSZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS3/c1-4-6-7(5-2)9-12(10,11)8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine?
4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine has a molecular weight of 217.34 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 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine is sourced from PubChem (CID 88890100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).