2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol

C17H19BrOS — CID 63518430

IUPAC2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
SMILESOC(Cc1ccc(Br)cc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H19BrOS/c18-14-8-6-12(7-9-14)10-15(19)17-11-13-4-2-1-3-5-16(13)20-17/h6-9,11,15,19H,1-5,10H2
InChIKeyCJVKKSZMTUUKNC-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.06
Rot. Bonds3

About 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol

2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol (PubChem CID 63518430) has the molecular formula C17H19BrOS and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
PubChem CID63518430
Molecular FormulaC17H19BrOS
Molecular Weight351.31 g/mol
Exact Mass350.03
IUPAC Name2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
SMILESOC(Cc1ccc(Br)cc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H19BrOS/c18-14-8-6-12(7-9-14)10-15(19)17-11-13-4-2-1-3-5-16(13)20-17/h6-9,11,15,19H,1-5,10H2
InChIKeyCJVKKSZMTUUKNC-UHFFFAOYSA-N
XLogP5.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)ethanol
CID 55150651
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
2-(4-propan-2-ylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115788325
2-(3-bromo-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115779669
2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 63016009
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 114980354
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-thiophen-3-ylethanol
CID 63016158
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-pyridin-3-ylethanol
CID 115832035
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 115826146
2-(2-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016952
2-(2-bromo-5-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 115801375
(1R)-3-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
CID 96777587

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
The IUPAC name of 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol (CID 63518430) is 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol.
What is the SMILES notation for 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
The canonical SMILES for 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol is OC(Cc1ccc(Br)cc1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
The InChIKey is CJVKKSZMTUUKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrOS/c18-14-8-6-12(7-9-14)10-15(19)17-11-13-4-2-1-3-5-16(13)20-17/h6-9,11,15,19H,1-5,10H2.
What are the key properties of 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol has a molecular weight of 351.31 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 2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol is sourced from PubChem (CID 63518430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).