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

C7H7NOS2 — CID 89446406

IUPAC4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine
SMILESC#CC1OS(=S)N(C)C1C#C
InChIInChI=1S/C7H7NOS2/c1-4-6-7(5-2)9-11(10)8(6)3/h1-2,6-7H,3H3
InChIKeyBIHDXJAKELANCW-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.14
Rot. Bonds

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

4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine (PubChem CID 89446406) has the molecular formula C7H7NOS2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine.

Molecular Properties

Compound Name4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine
PubChem CID89446406
Molecular FormulaC7H7NOS2
Molecular Weight185.27 g/mol
Exact Mass185.00
IUPAC Name4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine
SMILESC#CC1OS(=S)N(C)C1C#C
InChIInChI=1S/C7H7NOS2/c1-4-6-7(5-2)9-11(10)8(6)3/h1-2,6-7H,3H3
InChIKeyBIHDXJAKELANCW-UHFFFAOYSA-N
XLogP-0.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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?
The IUPAC name of 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine (CID 89446406) is 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine.
What is the SMILES notation for 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The canonical SMILES for 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine is C#CC1OS(=S)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The InChIKey is BIHDXJAKELANCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS2/c1-4-6-7(5-2)9-11(10)8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine has a molecular weight of 185.27 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-3-methyl-2-sulfanylideneoxathiazolidine is sourced from PubChem (CID 89446406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).