3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine

C8H9NS2 — CID 89446628

IUPAC3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
SMILESC#CC1CS(=S)N(C)C1C#C
InChIInChI=1S/C8H9NS2/c1-4-7-6-11(10)9(3)8(7)5-2/h1-2,7-8H,6H2,3H3
InChIKeyVKKVTRYIHKZAIV-UHFFFAOYSA-N
MW183.30 g/mol
LogP0.18
Rot. Bonds

About 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine

3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine (PubChem CID 89446628) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine.

Molecular Properties

Compound Name3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
PubChem CID89446628
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
SMILESC#CC1CS(=S)N(C)C1C#C
InChIInChI=1S/C8H9NS2/c1-4-7-6-11(10)9(3)8(7)5-2/h1-2,7-8H,6H2,3H3
InChIKeyVKKVTRYIHKZAIV-UHFFFAOYSA-N
XLogP0.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
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 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The IUPAC name of 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine (CID 89446628) is 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine.
What is the SMILES notation for 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The canonical SMILES for 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine is C#CC1CS(=S)N(C)C1C#C.
What is the InChIKey of 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
The InChIKey is VKKVTRYIHKZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-4-7-6-11(10)9(3)8(7)5-2/h1-2,7-8H,6H2,3H3.
What are the key properties of 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine?
3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine has a molecular weight of 183.30 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 3,4-diethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine is sourced from PubChem (CID 89446628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).