4,5-diethynyl-1,3,2-dioxathiane 2-oxide

C7H6O3S — CID 89446455

IUPAC4,5-diethynyl-1,3,2-dioxathiane 2-oxide
SMILESC#CC1COS(=O)OC1C#C
InChIInChI=1S/C7H6O3S/c1-3-6-5-9-11(8)10-7(6)4-2/h1-2,6-7H,5H2
InChIKeyPKPSDZCDRDWMRS-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.14
Rot. Bonds

About 4,5-diethynyl-1,3,2-dioxathiane 2-oxide

4,5-diethynyl-1,3,2-dioxathiane 2-oxide (PubChem CID 89446455) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 4,5-diethynyl-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-1,3,2-dioxathiane 2-oxide
PubChem CID89446455
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name4,5-diethynyl-1,3,2-dioxathiane 2-oxide
SMILESC#CC1COS(=O)OC1C#C
InChIInChI=1S/C7H6O3S/c1-3-6-5-9-11(8)10-7(6)4-2/h1-2,6-7H,5H2
InChIKeyPKPSDZCDRDWMRS-UHFFFAOYSA-N
XLogP-0.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.14
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

4-iodo-1,3,2-dioxathiolane 2-oxide
CID 71446513
4-ethyl-1,3,2-dioxathiolane 2-oxide
CID 14594671
[(4R)-2-oxo-1,3,2-dioxathiolan-4-yl]methanol
CID 101003866
(2R,4S)-4-phenyl-1,3,2-dioxathiolane 2-oxide
CID 10921184
5,6-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89442126
(4R)-4-(4-chlorophenyl)-1,3,2-dioxathiolane 2-oxide
CID 15273377
4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
CID 89446614
3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiole 2-oxide
CID 89343449
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
2-ethynylcyclopropan-1-amine
CID 131510180
(4R)-4-ethynyl-1,3-oxazolidin-2-one
CID 71490383
(2S,3R)-2-ethynyl-3-propan-2-yloxirane
CID 10796715

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 4,5-diethynyl-1,3,2-dioxathiane 2-oxide (CID 89446455) is 4,5-diethynyl-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 4,5-diethynyl-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 4,5-diethynyl-1,3,2-dioxathiane 2-oxide is C#CC1COS(=O)OC1C#C.
What is the InChIKey of 4,5-diethynyl-1,3,2-dioxathiane 2-oxide?
The InChIKey is PKPSDZCDRDWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-3-6-5-9-11(8)10-7(6)4-2/h1-2,6-7H,5H2.
What are the key properties of 4,5-diethynyl-1,3,2-dioxathiane 2-oxide?
4,5-diethynyl-1,3,2-dioxathiane 2-oxide has a molecular weight of 170.19 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 89446455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).