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

C6H9NOS2 — CID 89445876

IUPAC3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
SMILESC#CC1CCS(=O)(=S)N1C
InChIInChI=1S/C6H9NOS2/c1-3-6-4-5-10(8,9)7(6)2/h1,6H,4-5H2,2H3
InChIKeyGJBGEEKDTYWKGU-UHFFFAOYSA-N
MW175.28 g/mol
LogP-0.01
Rot. Bonds

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

3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide (PubChem CID 89445876) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide.

Molecular Properties

Compound Name3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
PubChem CID89445876
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC Name3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
SMILESC#CC1CCS(=O)(=S)N1C
InChIInChI=1S/C6H9NOS2/c1-3-6-4-5-10(8,9)7(6)2/h1,6H,4-5H2,2H3
InChIKeyGJBGEEKDTYWKGU-UHFFFAOYSA-N
XLogP-0.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 5-0.01
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 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
The IUPAC name of 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide (CID 89445876) is 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide.
What is the SMILES notation for 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
The canonical SMILES for 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide is C#CC1CCS(=O)(=S)N1C.
What is the InChIKey of 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
The InChIKey is GJBGEEKDTYWKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-3-6-4-5-10(8,9)7(6)2/h1,6H,4-5H2,2H3.
What are the key properties of 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide has a molecular weight of 175.28 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide is sourced from PubChem (CID 89445876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).