3-ethynyl-1-sulfanylidenedithiane 1-oxide

C6H8OS3 — CID 89441998

IUPAC3-ethynyl-1-sulfanylidenedithiane 1-oxide
SMILESC#CC1CCCS(=O)(=S)S1
InChIInChI=1S/C6H8OS3/c1-2-6-4-3-5-10(7,8)9-6/h1,6H,3-5H2
InChIKeyHXHCZOMAEYOQSN-UHFFFAOYSA-N
MW192.33 g/mol
LogP1.18
Rot. Bonds

About 3-ethynyl-1-sulfanylidenedithiane 1-oxide

3-ethynyl-1-sulfanylidenedithiane 1-oxide (PubChem CID 89441998) has the molecular formula C6H8OS3 and a molecular weight of 192.33 g/mol. Its IUPAC name is 3-ethynyl-1-sulfanylidenedithiane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-sulfanylidenedithiane 1-oxide
PubChem CID89441998
Molecular FormulaC6H8OS3
Molecular Weight192.33 g/mol
Exact Mass191.97
IUPAC Name3-ethynyl-1-sulfanylidenedithiane 1-oxide
SMILESC#CC1CCCS(=O)(=S)S1
InChIInChI=1S/C6H8OS3/c1-2-6-4-3-5-10(7,8)9-6/h1,6H,3-5H2
InChIKeyHXHCZOMAEYOQSN-UHFFFAOYSA-N
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-ethynyl-1-sulfanylidenedithiane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-sulfanylidenedithiane 1-oxide?
The IUPAC name of 3-ethynyl-1-sulfanylidenedithiane 1-oxide (CID 89441998) is 3-ethynyl-1-sulfanylidenedithiane 1-oxide.
What is the SMILES notation for 3-ethynyl-1-sulfanylidenedithiane 1-oxide?
The canonical SMILES for 3-ethynyl-1-sulfanylidenedithiane 1-oxide is C#CC1CCCS(=O)(=S)S1.
What is the InChIKey of 3-ethynyl-1-sulfanylidenedithiane 1-oxide?
The InChIKey is HXHCZOMAEYOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS3/c1-2-6-4-3-5-10(7,8)9-6/h1,6H,3-5H2.
What are the key properties of 3-ethynyl-1-sulfanylidenedithiane 1-oxide?
3-ethynyl-1-sulfanylidenedithiane 1-oxide has a molecular weight of 192.33 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-sulfanylidenedithiane 1-oxide is sourced from PubChem (CID 89441998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).