5-ethynyl-2-sulfanylideneoxathiolane 2-oxide

C5H6O2S2 — CID 88889647

IUPAC5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
SMILESC#CC1CCS(=O)(=S)O1
InChIInChI=1S/C5H6O2S2/c1-2-5-3-4-9(6,8)7-5/h1,5H,3-4H2
InChIKeyKCBIQAAGSOBUGQ-UHFFFAOYSA-N
MW162.24 g/mol
LogP0.07
Rot. Bonds

About 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide

5-ethynyl-2-sulfanylideneoxathiolane 2-oxide (PubChem CID 88889647) has the molecular formula C5H6O2S2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
PubChem CID88889647
Molecular FormulaC5H6O2S2
Molecular Weight162.24 g/mol
Exact Mass161.98
IUPAC Name5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
SMILESC#CC1CCS(=O)(=S)O1
InChIInChI=1S/C5H6O2S2/c1-2-5-3-4-9(6,8)7-5/h1,5H,3-4H2
InChIKeyKCBIQAAGSOBUGQ-UHFFFAOYSA-N
XLogP0.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethynyl-2-sulfanylideneoxathiolane 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-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
5-ethynyl-3-methyloxathiolane 2,2-dioxide
CID 89445891
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
3-ethynyl-1,1-bis(sulfanylidene)dithiolane
CID 88889689
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
CID 88889632
5-ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
CID 89446410
4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
CID 89446614
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
1,1-dioxo-N-prop-2-ynylthian-4-amine
CID 43511413

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide?
The IUPAC name of 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide (CID 88889647) is 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide.
What is the SMILES notation for 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide?
The canonical SMILES for 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide is C#CC1CCS(=O)(=S)O1.
What is the InChIKey of 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide?
The InChIKey is KCBIQAAGSOBUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S2/c1-2-5-3-4-9(6,8)7-5/h1,5H,3-4H2.
What are the key properties of 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide?
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide has a molecular weight of 162.24 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-sulfanylideneoxathiolane 2-oxide is sourced from PubChem (CID 88889647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).