5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one

C12H18O6S2 — CID 154674592

IUPAC5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COCCCCOCC2CSC(=O)O2)CS1
InChIInChI=1S/C12H18O6S2/c13-11-17-9(7-19-11)5-15-3-1-2-4-16-6-10-8-20-12(14)18-10/h9-10H,1-8H2
InChIKeyYIAQDJYWZJEADI-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.30
Rot. Bonds9

About 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one

5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one (PubChem CID 154674592) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one
PubChem CID154674592
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COCCCCOCC2CSC(=O)O2)CS1
InChIInChI=1S/C12H18O6S2/c13-11-17-9(7-19-11)5-15-3-1-2-4-16-6-10-8-20-12(14)18-10/h9-10H,1-8H2
InChIKeyYIAQDJYWZJEADI-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one (CID 154674592) is 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one is O=C1OC(COCCCCOCC2CSC(=O)O2)CS1.
What is the InChIKey of 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one?
The InChIKey is YIAQDJYWZJEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c13-11-17-9(7-19-11)5-15-3-1-2-4-16-6-10-8-20-12(14)18-10/h9-10H,1-8H2.
What are the key properties of 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one?
5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 154674592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).