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

C6H9NS2 — CID 88889601

IUPAC3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
SMILESC#CC1CCS(=S)N1C
InChIInChI=1S/C6H9NS2/c1-3-6-4-5-9(8)7(6)2/h1,6H,4-5H2,2H3
InChIKeyMLTVUHPGKURQAL-UHFFFAOYSA-N
MW159.28 g/mol
LogP0.32
Rot. Bonds

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

3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine (PubChem CID 88889601) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine.

Molecular Properties

Compound Name3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
PubChem CID88889601
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
SMILESC#CC1CCS(=S)N1C
InChIInChI=1S/C6H9NS2/c1-3-6-4-5-9(8)7(6)2/h1,6H,4-5H2,2H3
InChIKeyMLTVUHPGKURQAL-UHFFFAOYSA-N
XLogP0.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 50.32
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-sulfanylidene-1,2-thiazolidine?
The IUPAC name of 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine (CID 88889601) is 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine.
What is the SMILES notation for 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The canonical SMILES for 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine is C#CC1CCS(=S)N1C.
What is the InChIKey of 3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The InChIKey is MLTVUHPGKURQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/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-sulfanylidene-1,2-thiazolidine?
3-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine has a molecular weight of 159.28 g/mol, XLogP of 0.32, 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-sulfanylidene-1,2-thiazolidine is sourced from PubChem (CID 88889601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).