1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate

C9H12O6S2 — CID 155306701

IUPAC1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
SMILESO=C(OCC1CSCO1)OCC1CSC(=O)O1
InChIInChI=1S/C9H12O6S2/c10-8(12-1-6-3-16-5-14-6)13-2-7-4-17-9(11)15-7/h6-7H,1-5H2
InChIKeyYXEONTGGMSOLCJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.48
Rot. Bonds4

About 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate

1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate (PubChem CID 155306701) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate.

Molecular Properties

Compound Name1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
PubChem CID155306701
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
SMILESO=C(OCC1CSCO1)OCC1CSC(=O)O1
InChIInChI=1S/C9H12O6S2/c10-8(12-1-6-3-16-5-14-6)13-2-7-4-17-9(11)15-7/h6-7H,1-5H2
InChIKeyYXEONTGGMSOLCJ-UHFFFAOYSA-N
XLogP1.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate?
The IUPAC name of 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate (CID 155306701) is 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate.
What is the SMILES notation for 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate?
The canonical SMILES for 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate is O=C(OCC1CSCO1)OCC1CSC(=O)O1.
What is the InChIKey of 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate?
The InChIKey is YXEONTGGMSOLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c10-8(12-1-6-3-16-5-14-6)13-2-7-4-17-9(11)15-7/h6-7H,1-5H2.
What are the key properties of 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate?
1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate has a molecular weight of 280.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate is sourced from PubChem (CID 155306701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).