5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one

C9H12O6S2 — CID 163810199

IUPAC5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COCOCC2CSC(=O)O2)CS1
InChIInChI=1S/C9H12O6S2/c10-8-14-6(3-16-8)1-12-5-13-2-7-4-17-9(11)15-7/h6-7H,1-5H2
InChIKeyNMOVOZOGICYJCS-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.48
Rot. Bonds6

About 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one

5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one (PubChem CID 163810199) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
PubChem CID163810199
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COCOCC2CSC(=O)O2)CS1
InChIInChI=1S/C9H12O6S2/c10-8-14-6(3-16-8)1-12-5-13-2-7-4-17-9(11)15-7/h6-7H,1-5H2
InChIKeyNMOVOZOGICYJCS-UHFFFAOYSA-N
XLogP1.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
4-[2-[6-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]hexylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 90265126
4-[2-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethoxy]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 118476387
4-[Dimethyl(sulfanyl)-lambda4-sulfanyl]-5-methyl-1,3-dioxolan-2-one
CID 123618894
5-[2-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 154608104
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
CID 154674590
Bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
CID 155286898
1,3-Oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
CID 155306701
5-[(2-Methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
CID 163856037
4-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 163913543
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one
CID 166896562
5-[2-[(2-Hydroxy-1,3-oxathiolan-5-yl)methoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 170249416

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one (CID 163810199) is 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one is O=C1OC(COCOCC2CSC(=O)O2)CS1.
What is the InChIKey of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
The InChIKey is NMOVOZOGICYJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c10-8-14-6(3-16-8)1-12-5-13-2-7-4-17-9(11)15-7/h6-7H,1-5H2.
What are the key properties of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one has a molecular weight of 280.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 163810199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).