5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine

C5H7NOS2 — CID 89445818

IUPAC5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
SMILESC#CC1CN(C)S(=S)O1
InChIInChI=1S/C5H7NOS2/c1-3-5-4-6(2)9(8)7-5/h1,5H,4H2,2H3
InChIKeyQUDCKNCCLCYCGJ-UHFFFAOYSA-N
MW161.25 g/mol
LogP-0.14
Rot. Bonds

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

5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine (PubChem CID 89445818) has the molecular formula C5H7NOS2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine.

Molecular Properties

Compound Name5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
PubChem CID89445818
Molecular FormulaC5H7NOS2
Molecular Weight161.25 g/mol
Exact Mass161.00
IUPAC Name5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
SMILESC#CC1CN(C)S(=S)O1
InChIInChI=1S/C5H7NOS2/c1-3-5-4-6(2)9(8)7-5/h1,5H,4H2,2H3
InChIKeyQUDCKNCCLCYCGJ-UHFFFAOYSA-N
XLogP-0.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
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 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The IUPAC name of 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine (CID 89445818) is 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine.
What is the SMILES notation for 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The canonical SMILES for 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine is C#CC1CN(C)S(=S)O1.
What is the InChIKey of 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The InChIKey is QUDCKNCCLCYCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS2/c1-3-5-4-6(2)9(8)7-5/h1,5H,4H2,2H3.
What are the key properties of 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine has a molecular weight of 161.25 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 5-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine is sourced from PubChem (CID 89445818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).