4-ethynyldithiane 1,1-dioxide

C6H8O2S2 — CID 89446043

IUPAC4-ethynyldithiane 1,1-dioxide
SMILESC#CC1CCS(=O)(=O)SC1
InChIInChI=1S/C6H8O2S2/c1-2-6-3-4-10(7,8)9-5-6/h1,6H,3-5H2
InChIKeyQUWIJZNWTAURQN-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.70
Rot. Bonds

About 4-ethynyldithiane 1,1-dioxide

4-ethynyldithiane 1,1-dioxide (PubChem CID 89446043) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-ethynyldithiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethynyldithiane 1,1-dioxide
PubChem CID89446043
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name4-ethynyldithiane 1,1-dioxide
SMILESC#CC1CCS(=O)(=O)SC1
InChIInChI=1S/C6H8O2S2/c1-2-6-3-4-10(7,8)9-5-6/h1,6H,3-5H2
InChIKeyQUWIJZNWTAURQN-UHFFFAOYSA-N
XLogP0.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyldithiane 1,1-dioxide?
The IUPAC name of 4-ethynyldithiane 1,1-dioxide (CID 89446043) is 4-ethynyldithiane 1,1-dioxide.
What is the SMILES notation for 4-ethynyldithiane 1,1-dioxide?
The canonical SMILES for 4-ethynyldithiane 1,1-dioxide is C#CC1CCS(=O)(=O)SC1.
What is the InChIKey of 4-ethynyldithiane 1,1-dioxide?
The InChIKey is QUWIJZNWTAURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c1-2-6-3-4-10(7,8)9-5-6/h1,6H,3-5H2.
What are the key properties of 4-ethynyldithiane 1,1-dioxide?
4-ethynyldithiane 1,1-dioxide has a molecular weight of 176.26 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyldithiane 1,1-dioxide is sourced from PubChem (CID 89446043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).