1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol

C14H14BrClOS — CID 80533300

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(CC(O)c2cc(Cl)c(Br)s2)cc1C
InChIInChI=1S/C14H14BrClOS/c1-8-3-4-10(5-9(8)2)6-12(17)13-7-11(16)14(15)18-13/h3-5,7,12,17H,6H2,1-2H3
InChIKeyXITFAXMEEKRFAI-UHFFFAOYSA-N
MW345.69 g/mol
LogP5.06
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol

1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol (PubChem CID 80533300) has the molecular formula C14H14BrClOS and a molecular weight of 345.69 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol
PubChem CID80533300
Molecular FormulaC14H14BrClOS
Molecular Weight345.69 g/mol
Exact Mass343.96
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(CC(O)c2cc(Cl)c(Br)s2)cc1C
InChIInChI=1S/C14H14BrClOS/c1-8-3-4-10(5-9(8)2)6-12(17)13-7-11(16)14(15)18-13/h3-5,7,12,17H,6H2,1-2H3
InChIKeyXITFAXMEEKRFAI-UHFFFAOYSA-N
XLogP5.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.69
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol
CID 80531983
1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537661
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)ethanol
CID 80532302
1-(2-chloro-4,5-dimethylphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 115484564
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320
1-(5-bromo-4-chlorothiophen-2-yl)-4-methylpentan-1-ol
CID 80532143
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-methylphenyl)ethanol
CID 79996774
1-(5-bromo-4-chlorothiophen-2-yl)-3-methylpentan-1-ol
CID 114875966
2-bromo-3-chloro-5-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 80533591
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)ethanol
CID 80532007
1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol
CID 80532259
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-fluorophenyl)ethanol
CID 79996332

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol (CID 80533300) is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol is Cc1ccc(CC(O)c2cc(Cl)c(Br)s2)cc1C.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol?
The InChIKey is XITFAXMEEKRFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClOS/c1-8-3-4-10(5-9(8)2)6-12(17)13-7-11(16)14(15)18-13/h3-5,7,12,17H,6H2,1-2H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol?
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol has a molecular weight of 345.69 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol is sourced from PubChem (CID 80533300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).