1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol

C18H17BrOS — CID 81129023

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(CC(O)c2csc3c(Br)cccc23)cc1C
InChIInChI=1S/C18H17BrOS/c1-11-6-7-13(8-12(11)2)9-17(20)15-10-21-18-14(15)4-3-5-16(18)19/h3-8,10,17,20H,9H2,1-2H3
InChIKeyIWLLKRPBIUPTSD-UHFFFAOYSA-N
MW361.30 g/mol
LogP5.56
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol

1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol (PubChem CID 81129023) has the molecular formula C18H17BrOS and a molecular weight of 361.30 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol
PubChem CID81129023
Molecular FormulaC18H17BrOS
Molecular Weight361.30 g/mol
Exact Mass360.02
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(CC(O)c2csc3c(Br)cccc23)cc1C
InChIInChI=1S/C18H17BrOS/c1-11-6-7-13(8-12(11)2)9-17(20)15-10-21-18-14(15)4-3-5-16(18)19/h3-8,10,17,20H,9H2,1-2H3
InChIKeyIWLLKRPBIUPTSD-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-3-[1-bromo-2-(3-bromophenyl)ethyl]-1-benzothiophene
CID 81147610
1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 81142132
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
1-(2-bromo-5-methylphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 81117922
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
1-(2-bromo-5-fluorophenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63018417
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
(7-bromo-1-benzothiophen-3-yl)-(2-methoxyphenyl)methanol
CID 81153527
7-bromo-3-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-benzothiophene
CID 81477216
(7-bromo-1-benzothiophen-3-yl)-(2-fluoro-5-methylphenyl)methanol
CID 81153432
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
CID 81146832

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol (CID 81129023) is 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol is Cc1ccc(CC(O)c2csc3c(Br)cccc23)cc1C.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol?
The InChIKey is IWLLKRPBIUPTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrOS/c1-11-6-7-13(8-12(11)2)9-17(20)15-10-21-18-14(15)4-3-5-16(18)19/h3-8,10,17,20H,9H2,1-2H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol?
1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol has a molecular weight of 361.30 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol is sourced from PubChem (CID 81129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).