1,3-oxathiolan-2-ylmethyl benzoate

C11H12O3S — CID 11064076

IUPAC1,3-oxathiolan-2-ylmethyl benzoate
SMILESO=C(OCC1OCCS1)c1ccccc1
InChIInChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-8-10-13-6-7-15-10/h1-5,10H,6-8H2
InChIKeyPCXPPEVXIKTQGP-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.93
Rot. Bonds3

About 1,3-oxathiolan-2-ylmethyl benzoate

1,3-oxathiolan-2-ylmethyl benzoate (PubChem CID 11064076) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1,3-oxathiolan-2-ylmethyl benzoate.

Molecular Properties

Compound Name1,3-oxathiolan-2-ylmethyl benzoate
PubChem CID11064076
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1,3-oxathiolan-2-ylmethyl benzoate
SMILESO=C(OCC1OCCS1)c1ccccc1
InChIInChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-8-10-13-6-7-15-10/h1-5,10H,6-8H2
InChIKeyPCXPPEVXIKTQGP-UHFFFAOYSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-2-ylmethyl benzoate?
The IUPAC name of 1,3-oxathiolan-2-ylmethyl benzoate (CID 11064076) is 1,3-oxathiolan-2-ylmethyl benzoate.
What is the SMILES notation for 1,3-oxathiolan-2-ylmethyl benzoate?
The canonical SMILES for 1,3-oxathiolan-2-ylmethyl benzoate is O=C(OCC1OCCS1)c1ccccc1.
What is the InChIKey of 1,3-oxathiolan-2-ylmethyl benzoate?
The InChIKey is PCXPPEVXIKTQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-8-10-13-6-7-15-10/h1-5,10H,6-8H2.
What are the key properties of 1,3-oxathiolan-2-ylmethyl benzoate?
1,3-oxathiolan-2-ylmethyl benzoate has a molecular weight of 224.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-2-ylmethyl benzoate is sourced from PubChem (CID 11064076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).