2-(4-phenylmethoxyphenyl)-1,3-dithiolane

C16H16OS2 — CID 2743380

IUPAC2-(4-phenylmethoxyphenyl)-1,3-dithiolane
SMILESc1ccc(COc2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C16H16OS2/c1-2-4-13(5-3-1)12-17-15-8-6-14(7-9-15)16-18-10-11-19-16/h1-9,16H,10-12H2
InChIKeyHORLQPCIJLDSJO-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.74
Rot. Bonds4

About 2-(4-phenylmethoxyphenyl)-1,3-dithiolane

2-(4-phenylmethoxyphenyl)-1,3-dithiolane (PubChem CID 2743380) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)-1,3-dithiolane
PubChem CID2743380
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC Name2-(4-phenylmethoxyphenyl)-1,3-dithiolane
SMILESc1ccc(COc2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C16H16OS2/c1-2-4-13(5-3-1)12-17-15-8-6-14(7-9-15)16-18-10-11-19-16/h1-9,16H,10-12H2
InChIKeyHORLQPCIJLDSJO-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)-1,3-dithiolane?
The IUPAC name of 2-(4-phenylmethoxyphenyl)-1,3-dithiolane (CID 2743380) is 2-(4-phenylmethoxyphenyl)-1,3-dithiolane.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)-1,3-dithiolane?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)-1,3-dithiolane is c1ccc(COc2ccc(C3SCCS3)cc2)cc1.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)-1,3-dithiolane?
The InChIKey is HORLQPCIJLDSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-2-4-13(5-3-1)12-17-15-8-6-14(7-9-15)16-18-10-11-19-16/h1-9,16H,10-12H2.
What are the key properties of 2-(4-phenylmethoxyphenyl)-1,3-dithiolane?
2-(4-phenylmethoxyphenyl)-1,3-dithiolane has a molecular weight of 288.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)-1,3-dithiolane is sourced from PubChem (CID 2743380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).