4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine

C5H7NOS2 — CID 88889583

IUPAC4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
SMILESC#CC1COS(=S)N1C
InChIInChI=1S/C5H7NOS2/c1-3-5-4-7-9(8)6(5)2/h1,5H,4H2,2H3
InChIKeyNYDMXACPCMTZTH-UHFFFAOYSA-N
MW161.25 g/mol
LogP-0.14
Rot. Bonds

About 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine

4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine (PubChem CID 88889583) has the molecular formula C5H7NOS2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine.

Molecular Properties

Compound Name4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
PubChem CID88889583
Molecular FormulaC5H7NOS2
Molecular Weight161.25 g/mol
Exact Mass161.00
IUPAC Name4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine
SMILESC#CC1COS(=S)N1C
InChIInChI=1S/C5H7NOS2/c1-3-5-4-7-9(8)6(5)2/h1,5H,4H2,2H3
InChIKeyNYDMXACPCMTZTH-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 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The IUPAC name of 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine (CID 88889583) is 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine.
What is the SMILES notation for 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The canonical SMILES for 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine is C#CC1COS(=S)N1C.
What is the InChIKey of 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
The InChIKey is NYDMXACPCMTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS2/c1-3-5-4-7-9(8)6(5)2/h1,5H,4H2,2H3.
What are the key properties of 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine?
4-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 4-ethynyl-3-methyl-2-sulfanylideneoxathiazolidine is sourced from PubChem (CID 88889583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).