4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane

C7H6OS3 — CID 89446614

IUPAC4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
SMILESC#CC1CS(=S)(=S)OC1C#C
InChIInChI=1S/C7H6OS3/c1-3-6-5-11(9,10)8-7(6)4-2/h1-2,6-7H,5H2
InChIKeyPIPDUTXXRBTWST-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.26
Rot. Bonds

About 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane

4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane (PubChem CID 89446614) has the molecular formula C7H6OS3 and a molecular weight of 202.32 g/mol. Its IUPAC name is 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane.

Molecular Properties

Compound Name4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
PubChem CID89446614
Molecular FormulaC7H6OS3
Molecular Weight202.32 g/mol
Exact Mass201.96
IUPAC Name4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
SMILESC#CC1CS(=S)(=S)OC1C#C
InChIInChI=1S/C7H6OS3/c1-3-6-5-11(9,10)8-7(6)4-2/h1-2,6-7H,5H2
InChIKeyPIPDUTXXRBTWST-UHFFFAOYSA-N
XLogP0.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
CID 89446410
4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)oxathiazolidine
CID 88890100
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
4,5-diethynyl-1,3,2-dioxathiane 2-oxide
CID 89446455
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
5,6-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89442126
2-ethynylcyclopropan-1-amine
CID 131510180
(2S,3R)-2-ethynyl-3-propan-2-yloxirane
CID 10796715

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane?
The IUPAC name of 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane (CID 89446614) is 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane.
What is the SMILES notation for 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane?
The canonical SMILES for 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane is C#CC1CS(=S)(=S)OC1C#C.
What is the InChIKey of 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane?
The InChIKey is PIPDUTXXRBTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS3/c1-3-6-5-11(9,10)8-7(6)4-2/h1-2,6-7H,5H2.
What are the key properties of 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane?
4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane has a molecular weight of 202.32 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane is sourced from PubChem (CID 89446614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).