[5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate

C14H18O4S — CID 19350797

IUPAC[5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate
SMILESCC(=O)OC1CSC(COCc2ccccc2)CO1
InChIInChI=1S/C14H18O4S/c1-11(15)18-14-10-19-13(9-17-14)8-16-7-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyBICBWSXLQYSNDI-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.22
Rot. Bonds5

About [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate

[5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate (PubChem CID 19350797) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate.

Molecular Properties

Compound Name[5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate
PubChem CID19350797
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name[5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate
SMILESCC(=O)OC1CSC(COCc2ccccc2)CO1
InChIInChI=1S/C14H18O4S/c1-11(15)18-14-10-19-13(9-17-14)8-16-7-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyBICBWSXLQYSNDI-UHFFFAOYSA-N
XLogP2.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate?
The IUPAC name of [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate (CID 19350797) is [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate.
What is the SMILES notation for [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate?
The canonical SMILES for [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate is CC(=O)OC1CSC(COCc2ccccc2)CO1.
What is the InChIKey of [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate?
The InChIKey is BICBWSXLQYSNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11(15)18-14-10-19-13(9-17-14)8-16-7-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3.
What are the key properties of [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate?
[5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate has a molecular weight of 282.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenylmethoxymethyl)-1,4-oxathian-2-yl] acetate is sourced from PubChem (CID 19350797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).