2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane

C18H20O2S2 — CID 5079566

IUPAC2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(C2SCCCS2)ccc1OCc1ccccc1
InChIInChI=1S/C18H20O2S2/c1-19-17-12-15(18-21-10-5-11-22-18)8-9-16(17)20-13-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11,13H2,1H3
InChIKeyRFHQMIDUVXKSTF-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.14
Rot. Bonds5

About 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane

2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane (PubChem CID 5079566) has the molecular formula C18H20O2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane
PubChem CID5079566
Molecular FormulaC18H20O2S2
Molecular Weight332.49 g/mol
Exact Mass332.09
IUPAC Name2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(C2SCCCS2)ccc1OCc1ccccc1
InChIInChI=1S/C18H20O2S2/c1-19-17-12-15(18-21-10-5-11-22-18)8-9-16(17)20-13-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11,13H2,1H3
InChIKeyRFHQMIDUVXKSTF-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane?
The IUPAC name of 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane (CID 5079566) is 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane is COc1cc(C2SCCCS2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane?
The InChIKey is RFHQMIDUVXKSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S2/c1-19-17-12-15(18-21-10-5-11-22-18)8-9-16(17)20-13-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11,13H2,1H3.
What are the key properties of 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane?
2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane has a molecular weight of 332.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 5079566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).