2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane

C12H15BrO2S2 — CID 101064057

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(Br)c(C2SCCCS2)cc1OC
InChIInChI=1S/C12H15BrO2S2/c1-14-10-6-8(9(13)7-11(10)15-2)12-16-4-3-5-17-12/h6-7,12H,3-5H2,1-2H3
InChIKeyGCYQTWMJEBAZPQ-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.34
Rot. Bonds3

About 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane

2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane (PubChem CID 101064057) has the molecular formula C12H15BrO2S2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
PubChem CID101064057
Molecular FormulaC12H15BrO2S2
Molecular Weight335.29 g/mol
Exact Mass333.97
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(Br)c(C2SCCCS2)cc1OC
InChIInChI=1S/C12H15BrO2S2/c1-14-10-6-8(9(13)7-11(10)15-2)12-16-4-3-5-17-12/h6-7,12H,3-5H2,1-2H3
InChIKeyGCYQTWMJEBAZPQ-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane (CID 101064057) is 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane is COc1cc(Br)c(C2SCCCS2)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane?
The InChIKey is GCYQTWMJEBAZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S2/c1-14-10-6-8(9(13)7-11(10)15-2)12-16-4-3-5-17-12/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane?
2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane has a molecular weight of 335.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 101064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).