1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol

C17H17BrO2S — CID 102948382

IUPAC1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H17BrO2S/c1-11(19)15-7-6-13(18)9-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,11,14,19H,8,10H2,1H3
InChIKeyBIVBGMPAMMAUPG-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.60
Rot. Bonds4

About 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol

1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol (PubChem CID 102948382) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
PubChem CID102948382
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Name1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H17BrO2S/c1-11(19)15-7-6-13(18)9-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,11,14,19H,8,10H2,1H3
InChIKeyBIVBGMPAMMAUPG-UHFFFAOYSA-N
XLogP4.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 79222447
(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
CID 79212649
1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-2-fluorophenyl]ethanol
CID 107719822
(1S)-1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 102949246
1-[4-bromo-2-(cyclopentylmethoxy)phenyl]ethanol
CID 102948328
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79222007
[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-5-methylphenyl]methanol
CID 79222757
(1R)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 79215174
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
2-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403843
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanol
CID 102948307

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol (CID 102948382) is 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol is CC(O)c1ccc(Br)cc1OCC1Cc2ccccc2S1.
What is the InChIKey of 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol?
The InChIKey is BIVBGMPAMMAUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c1-11(19)15-7-6-13(18)9-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,11,14,19H,8,10H2,1H3.
What are the key properties of 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol?
1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol has a molecular weight of 365.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 102948382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).