1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate

C8H16O6S — CID 174358407

IUPAC1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate
SMILESC=CCOCC=C.O.O=S1(=O)OCCO1
InChIInChI=1S/C6H10O.C2H4O4S.H2O/c1-3-5-7-6-4-2;3-7(4)5-1-2-6-7;/h3-4H,1-2,5-6H2;1-2H2;1H2
InChIKeyUQFIICXFXYXSPJ-UHFFFAOYSA-N
MW240.28 g/mol
LogP-0.17
Rot. Bonds4

About 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate

1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate (PubChem CID 174358407) has the molecular formula C8H16O6S and a molecular weight of 240.28 g/mol. Its IUPAC name is 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate.

Molecular Properties

Compound Name1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate
PubChem CID174358407
Molecular FormulaC8H16O6S
Molecular Weight240.28 g/mol
Exact Mass240.07
IUPAC Name1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate
SMILESC=CCOCC=C.O.O=S1(=O)OCCO1
InChIInChI=1S/C6H10O.C2H4O4S.H2O/c1-3-5-7-6-4-2;3-7(4)5-1-2-6-7;/h3-4H,1-2,5-6H2;1-2H2;1H2
InChIKeyUQFIICXFXYXSPJ-UHFFFAOYSA-N
XLogP-0.17
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate?
The IUPAC name of 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate (CID 174358407) is 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate.
What is the SMILES notation for 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate?
The canonical SMILES for 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate is C=CCOCC=C.O.O=S1(=O)OCCO1.
What is the InChIKey of 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate?
The InChIKey is UQFIICXFXYXSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C2H4O4S.H2O/c1-3-5-7-6-4-2;3-7(4)5-1-2-6-7;/h3-4H,1-2,5-6H2;1-2H2;1H2.
What are the key properties of 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate?
1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate has a molecular weight of 240.28 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate is sourced from PubChem (CID 174358407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).