(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol

C15H16Br2O3S — CID 80533947

IUPAC(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
SMILESCCOc1ccc(C(O)c2cc(Br)c(Br)s2)cc1OCC
InChIInChI=1S/C15H16Br2O3S/c1-3-19-11-6-5-9(7-12(11)20-4-2)14(18)13-8-10(16)15(17)21-13/h5-8,14,18H,3-4H2,1-2H3
InChIKeyIQVGADAJMPIGJV-UHFFFAOYSA-N
MW436.17 g/mol
LogP5.15
Rot. Bonds6

About (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol

(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol (PubChem CID 80533947) has the molecular formula C15H16Br2O3S and a molecular weight of 436.17 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
PubChem CID80533947
Molecular FormulaC15H16Br2O3S
Molecular Weight436.17 g/mol
Exact Mass433.92
IUPAC Name(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
SMILESCCOc1ccc(C(O)c2cc(Br)c(Br)s2)cc1OCC
InChIInChI=1S/C15H16Br2O3S/c1-3-19-11-6-5-9(7-12(11)20-4-2)14(18)13-8-10(16)15(17)21-13/h5-8,14,18H,3-4H2,1-2H3
InChIKeyIQVGADAJMPIGJV-UHFFFAOYSA-N
XLogP5.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.17
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dibromothiophen-2-yl)-(4-ethylphenyl)methanol
CID 80535254
(4,5-dibromothiophen-2-yl)-(4-propylphenyl)methanol
CID 80537952
(4,5-dibromothiophen-2-yl)-(3,4-diethylphenyl)methanol
CID 115482630
(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
CID 63796447
(4,5-dibromothiophen-2-yl)-[4-(2-methylpropyl)phenyl]methanol
CID 80537480
(3,4-diethoxyphenyl)-(thiadiazol-5-yl)methanol
CID 105094432
(4,5-dibromothiophen-2-yl)-(3-propoxyphenyl)methanol
CID 80535665
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
(3,4-diethoxyphenyl)-pyrimidin-2-ylmethanol
CID 62790303
(5-bromo-2-pyridinyl)-(3,4-diethoxyphenyl)methanol
CID 115606169
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanamine
CID 80536380

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol (CID 80533947) is (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol is CCOc1ccc(C(O)c2cc(Br)c(Br)s2)cc1OCC.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
The InChIKey is IQVGADAJMPIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O3S/c1-3-19-11-6-5-9(7-12(11)20-4-2)14(18)13-8-10(16)15(17)21-13/h5-8,14,18H,3-4H2,1-2H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol has a molecular weight of 436.17 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol is sourced from PubChem (CID 80533947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).