(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol

C15H17BrO3S — CID 63796447

IUPAC(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
SMILESCCOc1ccc(C(O)c2sccc2Br)cc1OCC
InChIInChI=1S/C15H17BrO3S/c1-3-18-12-6-5-10(9-13(12)19-4-2)14(17)15-11(16)7-8-20-15/h5-9,14,17H,3-4H2,1-2H3
InChIKeyBLPCUIWVHKCPAB-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.39
Rot. Bonds6

About (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol

(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol (PubChem CID 63796447) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
PubChem CID63796447
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
SMILESCCOc1ccc(C(O)c2sccc2Br)cc1OCC
InChIInChI=1S/C15H17BrO3S/c1-3-18-12-6-5-10(9-13(12)19-4-2)14(17)15-11(16)7-8-20-15/h5-9,14,17H,3-4H2,1-2H3
InChIKeyBLPCUIWVHKCPAB-UHFFFAOYSA-N
XLogP4.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanamine
CID 63797552
(4,5-dibromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol
CID 80533947
(5-bromo-2-pyridinyl)-(3,4-diethoxyphenyl)methanol
CID 115606169
(2-bromo-4,5-diethoxyphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80644142
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
(3,4-diethoxyphenyl)-pyrimidin-2-ylmethanol
CID 62790303
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
(3-bromo-4-ethoxyphenyl)-(4-ethylphenyl)methanol
CID 67459476
(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol
CID 54978962
(3-bromothiophen-2-yl)-(6-methoxy-3-pyridinyl)methanol
CID 114937839

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
The IUPAC name of (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol (CID 63796447) is (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol.
What is the SMILES notation for (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
The canonical SMILES for (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol is CCOc1ccc(C(O)c2sccc2Br)cc1OCC.
What is the InChIKey of (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
The InChIKey is BLPCUIWVHKCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S/c1-3-18-12-6-5-10(9-13(12)19-4-2)14(17)15-11(16)7-8-20-15/h5-9,14,17H,3-4H2,1-2H3.
What are the key properties of (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol?
(3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol has a molecular weight of 357.27 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methanol is sourced from PubChem (CID 63796447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).