2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol

C15H21BrO2S2 — CID 103345212

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
SMILESCOc1ccc(CC(O)C2CSC(C)C(C)S2)cc1Br
InChIInChI=1S/C15H21BrO2S2/c1-9-10(2)20-15(8-19-9)13(17)7-11-4-5-14(18-3)12(16)6-11/h4-6,9-10,13,15,17H,7-8H2,1-3H3
InChIKeyJQSPCGYIMAQNLS-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.99
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol

2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol (PubChem CID 103345212) has the molecular formula C15H21BrO2S2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
PubChem CID103345212
Molecular FormulaC15H21BrO2S2
Molecular Weight377.37 g/mol
Exact Mass376.02
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
SMILESCOc1ccc(CC(O)C2CSC(C)C(C)S2)cc1Br
InChIInChI=1S/C15H21BrO2S2/c1-9-10(2)20-15(8-19-9)13(17)7-11-4-5-14(18-3)12(16)6-11/h4-6,9-10,13,15,17H,7-8H2,1-3H3
InChIKeyJQSPCGYIMAQNLS-UHFFFAOYSA-N
XLogP3.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401348
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115779418
2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595773
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-(3-bromo-4-methoxyphenyl)-1-(3-ethylcyclohexyl)ethanol
CID 65400931
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-2-yl)ethanol
CID 63893838
2-(3-bromo-4-methoxyphenyl)-1-(1-methylcyclopentyl)ethanol
CID 115779517
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol
CID 115779476
N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626648
3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
CID 79496145
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol (CID 103345212) is 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol is COc1ccc(CC(O)C2CSC(C)C(C)S2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The InChIKey is JQSPCGYIMAQNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2S2/c1-9-10(2)20-15(8-19-9)13(17)7-11-4-5-14(18-3)12(16)6-11/h4-6,9-10,13,15,17H,7-8H2,1-3H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol has a molecular weight of 377.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 103345212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).