3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide

C6H9NOS — CID 89442132

IUPAC3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide
SMILESC#CC1CCS(=O)N1C
InChIInChI=1S/C6H9NOS/c1-3-6-4-5-9(8)7(6)2/h1,6H,4-5H2,2H3
InChIKeyLKYJNHNZIUKQIW-UHFFFAOYSA-N
MW143.21 g/mol
LogP-0.01
Rot. Bonds

About 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide

3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide (PubChem CID 89442132) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide.

Molecular Properties

Compound Name3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide
PubChem CID89442132
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide
SMILESC#CC1CCS(=O)N1C
InChIInChI=1S/C6H9NOS/c1-3-6-4-5-9(8)7(6)2/h1,6H,4-5H2,2H3
InChIKeyLKYJNHNZIUKQIW-UHFFFAOYSA-N
XLogP-0.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide?
The IUPAC name of 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide (CID 89442132) is 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide.
What is the SMILES notation for 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide?
The canonical SMILES for 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide is C#CC1CCS(=O)N1C.
What is the InChIKey of 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide?
The InChIKey is LKYJNHNZIUKQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-3-6-4-5-9(8)7(6)2/h1,6H,4-5H2,2H3.
What are the key properties of 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide?
3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide has a molecular weight of 143.21 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyl-1,2-thiazolidine 1-oxide is sourced from PubChem (CID 89442132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).