2-(phenylmethoxymethyl)-1,3-dithiolane

C11H14OS2 — CID 10242821

IUPAC2-(phenylmethoxymethyl)-1,3-dithiolane
SMILESc1ccc(COCC2SCCS2)cc1
InChIInChI=1S/C11H14OS2/c1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11/h1-5,11H,6-9H2
InChIKeyPNLLMBZPRSWHPK-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.01
Rot. Bonds4

About 2-(phenylmethoxymethyl)-1,3-dithiolane

2-(phenylmethoxymethyl)-1,3-dithiolane (PubChem CID 10242821) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-1,3-dithiolane
PubChem CID10242821
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name2-(phenylmethoxymethyl)-1,3-dithiolane
SMILESc1ccc(COCC2SCCS2)cc1
InChIInChI=1S/C11H14OS2/c1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11/h1-5,11H,6-9H2
InChIKeyPNLLMBZPRSWHPK-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-1,3-dithiolane?
The IUPAC name of 2-(phenylmethoxymethyl)-1,3-dithiolane (CID 10242821) is 2-(phenylmethoxymethyl)-1,3-dithiolane.
What is the SMILES notation for 2-(phenylmethoxymethyl)-1,3-dithiolane?
The canonical SMILES for 2-(phenylmethoxymethyl)-1,3-dithiolane is c1ccc(COCC2SCCS2)cc1.
What is the InChIKey of 2-(phenylmethoxymethyl)-1,3-dithiolane?
The InChIKey is PNLLMBZPRSWHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11/h1-5,11H,6-9H2.
What are the key properties of 2-(phenylmethoxymethyl)-1,3-dithiolane?
2-(phenylmethoxymethyl)-1,3-dithiolane has a molecular weight of 226.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-1,3-dithiolane is sourced from PubChem (CID 10242821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).