5-ethynyl-3-methyloxathiazolidine 2,2-dioxide

C5H7NO3S — CID 89445783

IUPAC5-ethynyl-3-methyloxathiazolidine 2,2-dioxide
SMILESC#CC1CN(C)S(=O)(=O)O1
InChIInChI=1S/C5H7NO3S/c1-3-5-4-6(2)10(7,8)9-5/h1,5H,4H2,2H3
InChIKeyNMIQTWIMCRHZTG-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.81
Rot. Bonds

About 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide

5-ethynyl-3-methyloxathiazolidine 2,2-dioxide (PubChem CID 89445783) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-3-methyloxathiazolidine 2,2-dioxide
PubChem CID89445783
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name5-ethynyl-3-methyloxathiazolidine 2,2-dioxide
SMILESC#CC1CN(C)S(=O)(=O)O1
InChIInChI=1S/C5H7NO3S/c1-3-5-4-6(2)10(7,8)9-5/h1,5H,4H2,2H3
InChIKeyNMIQTWIMCRHZTG-UHFFFAOYSA-N
XLogP-0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyloxathiazolidine 2,2-dioxide?
The IUPAC name of 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide (CID 89445783) is 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
The canonical SMILES for 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide is C#CC1CN(C)S(=O)(=O)O1.
What is the InChIKey of 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
The InChIKey is NMIQTWIMCRHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-3-5-4-6(2)10(7,8)9-5/h1,5H,4H2,2H3.
What are the key properties of 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide?
5-ethynyl-3-methyloxathiazolidine 2,2-dioxide has a molecular weight of 161.18 g/mol, XLogP of -0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyloxathiazolidine 2,2-dioxide is sourced from PubChem (CID 89445783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).