2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

C10H11BrO2S — CID 82374906

IUPAC2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(Br)sc2c1CCCCC2
InChIInChI=1S/C10H11BrO2S/c11-9-8(10(12)13)6-4-2-1-3-5-7(6)14-9/h1-5H2,(H,12,13)
InChIKeyFFHYOVMCRHAREF-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.48
Rot. Bonds1

About 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (PubChem CID 82374906) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
PubChem CID82374906
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(Br)sc2c1CCCCC2
InChIInChI=1S/C10H11BrO2S/c11-9-8(10(12)13)6-4-2-1-3-5-7(6)14-9/h1-5H2,(H,12,13)
InChIKeyFFHYOVMCRHAREF-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 82374905
2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388917
(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine
CID 114748647
2-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388911
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 167690830
2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7463724
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860432

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (CID 82374906) is 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is O=C(O)c1c(Br)sc2c1CCCCC2.
What is the InChIKey of 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The InChIKey is FFHYOVMCRHAREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-9-8(10(12)13)6-4-2-1-3-5-7(6)14-9/h1-5H2,(H,12,13).
What are the key properties of 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid has a molecular weight of 275.17 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 82374906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).