4,5-diethynyl-3-methyloxathiazolidine

C7H7NOS — CID 89441918

IUPAC4,5-diethynyl-3-methyloxathiazolidine
SMILESC#CC1OSN(C)C1C#C
InChIInChI=1S/C7H7NOS/c1-4-6-7(5-2)9-10-8(6)3/h1-2,6-7H,3H3
InChIKeySPAANYJAWRJNHU-UHFFFAOYSA-N
MW153.21 g/mol
LogP0.52
Rot. Bonds

About 4,5-diethynyl-3-methyloxathiazolidine

4,5-diethynyl-3-methyloxathiazolidine (PubChem CID 89441918) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyloxathiazolidine.

Molecular Properties

Compound Name4,5-diethynyl-3-methyloxathiazolidine
PubChem CID89441918
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4,5-diethynyl-3-methyloxathiazolidine
SMILESC#CC1OSN(C)C1C#C
InChIInChI=1S/C7H7NOS/c1-4-6-7(5-2)9-10-8(6)3/h1-2,6-7H,3H3
InChIKeySPAANYJAWRJNHU-UHFFFAOYSA-N
XLogP0.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-3-methyloxathiazolidine?
The IUPAC name of 4,5-diethynyl-3-methyloxathiazolidine (CID 89441918) is 4,5-diethynyl-3-methyloxathiazolidine.
What is the SMILES notation for 4,5-diethynyl-3-methyloxathiazolidine?
The canonical SMILES for 4,5-diethynyl-3-methyloxathiazolidine is C#CC1OSN(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyloxathiazolidine?
The InChIKey is SPAANYJAWRJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-4-6-7(5-2)9-10-8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyloxathiazolidine?
4,5-diethynyl-3-methyloxathiazolidine has a molecular weight of 153.21 g/mol, XLogP of 0.52, 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-methyloxathiazolidine is sourced from PubChem (CID 89441918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).