4-ethynyltrithiane 2-oxide

C5H6OS3 — CID 88889797

IUPAC4-ethynyltrithiane 2-oxide
SMILESC#CC1CCSS(=O)S1
InChIInChI=1S/C5H6OS3/c1-2-5-3-4-7-9(6)8-5/h1,5H,3-4H2
InChIKeyMDCPLTTZGNIVND-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.44
Rot. Bonds

About 4-ethynyltrithiane 2-oxide

4-ethynyltrithiane 2-oxide (PubChem CID 88889797) has the molecular formula C5H6OS3 and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-ethynyltrithiane 2-oxide.

Molecular Properties

Compound Name4-ethynyltrithiane 2-oxide
PubChem CID88889797
Molecular FormulaC5H6OS3
Molecular Weight178.30 g/mol
Exact Mass177.96
IUPAC Name4-ethynyltrithiane 2-oxide
SMILESC#CC1CCSS(=O)S1
InChIInChI=1S/C5H6OS3/c1-2-5-3-4-7-9(6)8-5/h1,5H,3-4H2
InChIKeyMDCPLTTZGNIVND-UHFFFAOYSA-N
XLogP1.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.44
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 4-ethynyltrithiane 2-oxide with MolForge

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

Launch Full Analysis

Related Compounds

4-(Disulfanyl)but-1-yne
CID 87347871
4-Ethynyl-2-sulfanylidenetrithiane
CID 88889735
4-Ethynyltrithiane 2,2-dioxide
CID 88889756
4-Ethynyl-2-sulfanylidenetrithiane 2-oxide
CID 88889817
5-Ethynyltrithiane 2-oxide
CID 88889916
3-Ethynyl-1-sulfanylidenedithiane
CID 89442008
4-Ethynyl-2,2-bis(sulfanylidene)trithiane
CID 89445885

Frequently Asked Questions

What is the IUPAC name of 4-ethynyltrithiane 2-oxide?
The IUPAC name of 4-ethynyltrithiane 2-oxide (CID 88889797) is 4-ethynyltrithiane 2-oxide.
What is the SMILES notation for 4-ethynyltrithiane 2-oxide?
The canonical SMILES for 4-ethynyltrithiane 2-oxide is C#CC1CCSS(=O)S1.
What is the InChIKey of 4-ethynyltrithiane 2-oxide?
The InChIKey is MDCPLTTZGNIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS3/c1-2-5-3-4-7-9(6)8-5/h1,5H,3-4H2.
What are the key properties of 4-ethynyltrithiane 2-oxide?
4-ethynyltrithiane 2-oxide has a molecular weight of 178.30 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyltrithiane 2-oxide is sourced from PubChem (CID 88889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).