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

C10H14O5S2 — CID 163856037

IUPAC5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
SMILESC=C1OC(COCOCC2CSC(=O)O2)CS1
InChIInChI=1S/C10H14O5S2/c1-7-14-8(4-16-7)2-12-6-13-3-9-5-17-10(11)15-9/h8-9H,1-6H2
InChIKeyOYJRHWHCELKJIU-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds6

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

5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one (PubChem CID 163856037) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
PubChem CID163856037
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
SMILESC=C1OC(COCOCC2CSC(=O)O2)CS1
InChIInChI=1S/C10H14O5S2/c1-7-14-8(4-16-7)2-12-6-13-3-9-5-17-10(11)15-9/h8-9H,1-6H2
InChIKeyOYJRHWHCELKJIU-UHFFFAOYSA-N
XLogP1.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
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-Oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
CID 163810199
4-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 163913543

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one (CID 163856037) is 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one is C=C1OC(COCOCC2CSC(=O)O2)CS1.
What is the InChIKey of 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
The InChIKey is OYJRHWHCELKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-7-14-8(4-16-7)2-12-6-13-3-9-5-17-10(11)15-9/h8-9H,1-6H2.
What are the key properties of 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one?
5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one has a molecular weight of 278.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylidene-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 163856037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).