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

C6H9NS2 — CID 89445739

IUPAC4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
SMILESC#CC1CN(C)S(=S)C1
InChIInChI=1S/C6H9NS2/c1-3-6-4-7(2)9(8)5-6/h1,6H,4-5H2,2H3
InChIKeyXPKKVKGXGROQJT-UHFFFAOYSA-N
MW159.28 g/mol
LogP0.18
Rot. Bonds

About 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine

4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine (PubChem CID 89445739) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine.

Molecular Properties

Compound Name4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
PubChem CID89445739
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
SMILESC#CC1CN(C)S(=S)C1
InChIInChI=1S/C6H9NS2/c1-3-6-4-7(2)9(8)5-6/h1,6H,4-5H2,2H3
InChIKeyXPKKVKGXGROQJT-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
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 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The IUPAC name of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine (CID 89445739) is 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine.
What is the SMILES notation for 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The canonical SMILES for 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine is C#CC1CN(C)S(=S)C1.
What is the InChIKey of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The InChIKey is XPKKVKGXGROQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/c1-3-6-4-7(2)9(8)5-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine has a molecular weight of 159.28 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine is sourced from PubChem (CID 89445739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).