5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane

C5H6O2S3 — CID 89446131

IUPAC5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
SMILESC#CC1COS(=S)(=S)OC1
InChIInChI=1S/C5H6O2S3/c1-2-5-3-6-10(8,9)7-4-5/h1,5H,3-4H2
InChIKeyIFFHXQRWLSPEHC-UHFFFAOYSA-N
MW194.30 g/mol
LogP0.19
Rot. Bonds

About 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane

5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane (PubChem CID 89446131) has the molecular formula C5H6O2S3 and a molecular weight of 194.30 g/mol. Its IUPAC name is 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane.

Molecular Properties

Compound Name5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
PubChem CID89446131
Molecular FormulaC5H6O2S3
Molecular Weight194.30 g/mol
Exact Mass193.95
IUPAC Name5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
SMILESC#CC1COS(=S)(=S)OC1
InChIInChI=1S/C5H6O2S3/c1-2-5-3-6-10(8,9)7-4-5/h1,5H,3-4H2
InChIKeyIFFHXQRWLSPEHC-UHFFFAOYSA-N
XLogP0.19
TPSA18.46 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 ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
3-ethynyl-azanidacyclobutane
CID 163376663
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
CID 89446157
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
5-ethynyl-1,1-bis(sulfanylidene)dithiane
CID 89442006
ethane-1,2-diol;ethynylcyclopropane
CID 90281730
5-ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
CID 89442160
4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
CID 89446614
5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane
CID 140617899
4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
CID 88889632
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane?
The IUPAC name of 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane (CID 89446131) is 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane.
What is the SMILES notation for 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane?
The canonical SMILES for 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane is C#CC1COS(=S)(=S)OC1.
What is the InChIKey of 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane?
The InChIKey is IFFHXQRWLSPEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S3/c1-2-5-3-6-10(8,9)7-4-5/h1,5H,3-4H2.
What are the key properties of 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane?
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane has a molecular weight of 194.30 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane is sourced from PubChem (CID 89446131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).