4-ethynyltrithiane 2,2-dioxide

C5H6O2S3 — CID 88889756

IUPAC4-ethynyltrithiane 2,2-dioxide
SMILESC#CC1CCSS(=O)(=O)S1
InChIInChI=1S/C5H6O2S3/c1-2-5-3-4-8-10(6,7)9-5/h1,5H,3-4H2
InChIKeyOUBQFABKLVUXRV-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.10
Rot. Bonds

About 4-ethynyltrithiane 2,2-dioxide

4-ethynyltrithiane 2,2-dioxide (PubChem CID 88889756) has the molecular formula C5H6O2S3 and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-ethynyltrithiane 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyltrithiane 2,2-dioxide
PubChem CID88889756
Molecular FormulaC5H6O2S3
Molecular Weight194.30 g/mol
Exact Mass193.95
IUPAC Name4-ethynyltrithiane 2,2-dioxide
SMILESC#CC1CCSS(=O)(=O)S1
InChIInChI=1S/C5H6O2S3/c1-2-5-3-4-8-10(6,7)9-5/h1,5H,3-4H2
InChIKeyOUBQFABKLVUXRV-UHFFFAOYSA-N
XLogP1.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyltrithiane 2-oxide
CID 88889797

Frequently Asked Questions

What is the IUPAC name of 4-ethynyltrithiane 2,2-dioxide?
The IUPAC name of 4-ethynyltrithiane 2,2-dioxide (CID 88889756) is 4-ethynyltrithiane 2,2-dioxide.
What is the SMILES notation for 4-ethynyltrithiane 2,2-dioxide?
The canonical SMILES for 4-ethynyltrithiane 2,2-dioxide is C#CC1CCSS(=O)(=O)S1.
What is the InChIKey of 4-ethynyltrithiane 2,2-dioxide?
The InChIKey is OUBQFABKLVUXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S3/c1-2-5-3-4-8-10(6,7)9-5/h1,5H,3-4H2.
What are the key properties of 4-ethynyltrithiane 2,2-dioxide?
4-ethynyltrithiane 2,2-dioxide has a molecular weight of 194.30 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyltrithiane 2,2-dioxide is sourced from PubChem (CID 88889756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).