bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate

C9H10O7S2 — CID 155286898

IUPACbis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
SMILESO=C(OCC1CSC(=O)O1)OCC1CSC(=O)O1
InChIInChI=1S/C9H10O7S2/c10-7(13-1-5-3-17-8(11)15-5)14-2-6-4-18-9(12)16-6/h5-6H,1-4H2
InChIKeyYSPVTPMJGVLEMW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.64
Rot. Bonds4

About bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate

bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate (PubChem CID 155286898) has the molecular formula C9H10O7S2 and a molecular weight of 294.31 g/mol. Its IUPAC name is bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate.

Molecular Properties

Compound Namebis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
PubChem CID155286898
Molecular FormulaC9H10O7S2
Molecular Weight294.31 g/mol
Exact Mass293.99
IUPAC Namebis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
SMILESO=C(OCC1CSC(=O)O1)OCC1CSC(=O)O1
InChIInChI=1S/C9H10O7S2/c10-7(13-1-5-3-17-8(11)15-5)14-2-6-4-18-9(12)16-6/h5-6H,1-4H2
InChIKeyYSPVTPMJGVLEMW-UHFFFAOYSA-N
XLogP1.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate?
The IUPAC name of bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate (CID 155286898) is bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate.
What is the SMILES notation for bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate?
The canonical SMILES for bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate is O=C(OCC1CSC(=O)O1)OCC1CSC(=O)O1.
What is the InChIKey of bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate?
The InChIKey is YSPVTPMJGVLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O7S2/c10-7(13-1-5-3-17-8(11)15-5)14-2-6-4-18-9(12)16-6/h5-6H,1-4H2.
What are the key properties of bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate?
bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate has a molecular weight of 294.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate is sourced from PubChem (CID 155286898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).