2-(2,4,5-trimethoxyphenyl)-1,3-dithiane

C13H18O3S2 — CID 839216

IUPAC2-(2,4,5-trimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(OC)c(C2SCCCS2)cc1OC
InChIInChI=1S/C13H18O3S2/c1-14-10-8-12(16-3)11(15-2)7-9(10)13-17-5-4-6-18-13/h7-8,13H,4-6H2,1-3H3
InChIKeyGUZGYERUUISDON-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.58
Rot. Bonds4

About 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane

2-(2,4,5-trimethoxyphenyl)-1,3-dithiane (PubChem CID 839216) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,4,5-trimethoxyphenyl)-1,3-dithiane
PubChem CID839216
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Name2-(2,4,5-trimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(OC)c(C2SCCCS2)cc1OC
InChIInChI=1S/C13H18O3S2/c1-14-10-8-12(16-3)11(15-2)7-9(10)13-17-5-4-6-18-13/h7-8,13H,4-6H2,1-3H3
InChIKeyGUZGYERUUISDON-UHFFFAOYSA-N
XLogP3.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane?
The IUPAC name of 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane (CID 839216) is 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane is COc1cc(OC)c(C2SCCCS2)cc1OC.
What is the InChIKey of 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane?
The InChIKey is GUZGYERUUISDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c1-14-10-8-12(16-3)11(15-2)7-9(10)13-17-5-4-6-18-13/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane?
2-(2,4,5-trimethoxyphenyl)-1,3-dithiane has a molecular weight of 286.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 839216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).