4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide

C6H12O4S — CID 21337490

IUPAC4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCC1OS(=O)(=O)OC1CC
InChIInChI=1S/C6H12O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h5-6H,3-4H2,1-2H3
InChIKeyHSGSINFFKRHHOS-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.84
Rot. Bonds2

About 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide

4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 21337490) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID21337490
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCC1OS(=O)(=O)OC1CC
InChIInChI=1S/C6H12O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h5-6H,3-4H2,1-2H3
InChIKeyHSGSINFFKRHHOS-UHFFFAOYSA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-4,5-dimethyl-1,3,2lambda6-dioxathiolane-2,2-dione
CID 11008102
(4R)-4-ethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 10909753
(4S,5S)-4,5-dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 13545565
(4S)-4-ethyl-1,3,2lambda6-dioxathiolane-2,2-dione
CID 71534127
1,3,2-Dioxathiolane, 4-propyl-, 2,2-dioxide
CID 12038412
4,5-Dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 351569
1,3,2-Dioxathiolane, 4-ethyl-, 2,2-dioxide
CID 14594672
(4R,5S)-4,5-Dimethyl-[1,3,2]dioxathiolane 2,2-dioxide
CID 11073602
(4S)-4-pentyl-1,3,2-dioxathiolane 2,2-dioxide
CID 10932323
Ethyl methyl n-butyl sulfate
CID 129807524
4-Butyl-1,3,2-dioxathiolane 2,2-dioxide
CID 13547584
4-Ethyl-1,3,2lambda~4~-dioxathiolan-2-one
CID 14594671

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide (CID 21337490) is 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide is CCC1OS(=O)(=O)OC1CC.
What is the InChIKey of 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is HSGSINFFKRHHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide?
4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 180.22 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 21337490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).