5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione

C11H12O2S2 — CID 23437394

IUPAC5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione
SMILESS=C1OC(COCc2ccccc2)CS1
InChIInChI=1S/C11H12O2S2/c14-11-13-10(8-15-11)7-12-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyWSSGYIGSOOMSJL-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.62
Rot. Bonds4

About 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione

5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione (PubChem CID 23437394) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione
PubChem CID23437394
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione
SMILESS=C1OC(COCc2ccccc2)CS1
InChIInChI=1S/C11H12O2S2/c14-11-13-10(8-15-11)7-12-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyWSSGYIGSOOMSJL-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione (CID 23437394) is 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione is S=C1OC(COCc2ccccc2)CS1.
What is the InChIKey of 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione?
The InChIKey is WSSGYIGSOOMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c14-11-13-10(8-15-11)7-12-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione?
5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione has a molecular weight of 240.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxymethyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 23437394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).