4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide

C6H4O2S3 — CID 89446410

IUPAC4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
SMILESC#CC1OS(=O)(=S)SC1C#C
InChIInChI=1S/C6H4O2S3/c1-3-5-6(4-2)10-11(7,9)8-5/h1-2,5-6H
InChIKeyWWJFDZRFKCXUIN-UHFFFAOYSA-N
MW204.30 g/mol
LogP0.33
Rot. Bonds

About 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide

4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide (PubChem CID 89446410) has the molecular formula C6H4O2S3 and a molecular weight of 204.30 g/mol. Its IUPAC name is 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
PubChem CID89446410
Molecular FormulaC6H4O2S3
Molecular Weight204.30 g/mol
Exact Mass203.94
IUPAC Name4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
SMILESC#CC1OS(=O)(=S)SC1C#C
InChIInChI=1S/C6H4O2S3/c1-3-5-6(4-2)10-11(7,9)8-5/h1-2,5-6H
InChIKeyWWJFDZRFKCXUIN-UHFFFAOYSA-N
XLogP0.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 50.33
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

4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
CID 89446614
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
CID 88890100
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
5-ethynyl-3-methyloxathiolane 2,2-dioxide
CID 89445891
5-ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
(2S,3S)-2-ethynyl-3-phenyloxirane
CID 11768694
3-ethynyl-1,1-bis(sulfanylidene)dithiolane
CID 88889689
4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide
CID 89446970
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
CID 89446623

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide?
The IUPAC name of 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide (CID 89446410) is 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide.
What is the SMILES notation for 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide?
The canonical SMILES for 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide is C#CC1OS(=O)(=S)SC1C#C.
What is the InChIKey of 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide?
The InChIKey is WWJFDZRFKCXUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2S3/c1-3-5-6(4-2)10-11(7,9)8-5/h1-2,5-6H.
What are the key properties of 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide?
4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide has a molecular weight of 204.30 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide is sourced from PubChem (CID 89446410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).