2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane

C16H28O6S2 — CID 140638761

IUPAC2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane
SMILESCCCOC1OC1OCC1CSC(COC2OC2OCCC)CS1
InChIInChI=1S/C16H28O6S2/c1-3-5-17-13-15(21-13)19-7-11-9-24-12(10-23-11)8-20-16-14(22-16)18-6-4-2/h11-16H,3-10H2,1-2H3
InChIKeyAOZFXDGPXGVAPT-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.45
Rot. Bonds12

About 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane

2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane (PubChem CID 140638761) has the molecular formula C16H28O6S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane.

Molecular Properties

Compound Name2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane
PubChem CID140638761
Molecular FormulaC16H28O6S2
Molecular Weight380.53 g/mol
Exact Mass380.13
IUPAC Name2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane
SMILESCCCOC1OC1OCC1CSC(COC2OC2OCCC)CS1
InChIInChI=1S/C16H28O6S2/c1-3-5-17-13-15(21-13)19-7-11-9-24-12(10-23-11)8-20-16-14(22-16)18-6-4-2/h11-16H,3-10H2,1-2H3
InChIKeyAOZFXDGPXGVAPT-UHFFFAOYSA-N
XLogP2.45
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane?
The IUPAC name of 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane (CID 140638761) is 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane.
What is the SMILES notation for 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane?
The canonical SMILES for 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane is CCCOC1OC1OCC1CSC(COC2OC2OCCC)CS1.
What is the InChIKey of 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane?
The InChIKey is AOZFXDGPXGVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S2/c1-3-5-17-13-15(21-13)19-7-11-9-24-12(10-23-11)8-20-16-14(22-16)18-6-4-2/h11-16H,3-10H2,1-2H3.
What are the key properties of 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane?
2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane has a molecular weight of 380.53 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-3-[[5-[(3-propoxyoxiran-2-yl)oxymethyl]-1,4-dithian-2-yl]methoxy]oxirane is sourced from PubChem (CID 140638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).