6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

C12H12Br2O3S — CID 43345088

IUPAC6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1cc(Br)sc1Br
InChIInChI=1S/C12H12Br2O3S/c13-9-5-8(11(14)18-9)10(15)6-3-1-2-4-7(6)12(16)17/h1-2,5-7,10,15H,3-4H2,(H,16,17)
InChIKeyOSDCKBZJBAGIQN-UHFFFAOYSA-N
MW396.10 g/mol
LogP3.97
Rot. Bonds3

About 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43345088) has the molecular formula C12H12Br2O3S and a molecular weight of 396.10 g/mol. Its IUPAC name is 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43345088
Molecular FormulaC12H12Br2O3S
Molecular Weight396.10 g/mol
Exact Mass393.89
IUPAC Name6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1cc(Br)sc1Br
InChIInChI=1S/C12H12Br2O3S/c13-9-5-8(11(14)18-9)10(15)6-3-1-2-4-7(6)12(16)17/h1-2,5-7,10,15H,3-4H2,(H,16,17)
InChIKeyOSDCKBZJBAGIQN-UHFFFAOYSA-N
XLogP3.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.10
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 102829017
(2,5-dibromothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 79762717
2-bicyclo[2.2.1]heptanyl-(2,5-dibromothiophen-3-yl)methanol
CID 63426688
6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43562179
6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43120582
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120555
(2,5-dibromothiophen-3-yl)-(3-methylcyclohexyl)methanol
CID 107969704
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(2,5-dibromothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanol
CID 107969945
5-(2,5-dibromothiophen-3-yl)-5-hydroxy-3-methylpentanoic acid
CID 62942411
2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392572

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 43345088) is 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(O)c1cc(Br)sc1Br.
What is the InChIKey of 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OSDCKBZJBAGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O3S/c13-9-5-8(11(14)18-9)10(15)6-3-1-2-4-7(6)12(16)17/h1-2,5-7,10,15H,3-4H2,(H,16,17).
What are the key properties of 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 396.10 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43345088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).