6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

C12H12BrClO3S — CID 102829017

IUPAC6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H12BrClO3S/c13-8-5-9(18-11(8)14)10(15)6-3-1-2-4-7(6)12(16)17/h1-2,5-7,10,15H,3-4H2,(H,16,17)
InChIKeyAAIGGXPJMHWUDY-UHFFFAOYSA-N
MW351.65 g/mol
LogP3.86
Rot. Bonds3

About 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 102829017) has the molecular formula C12H12BrClO3S and a molecular weight of 351.65 g/mol. Its IUPAC name is 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID102829017
Molecular FormulaC12H12BrClO3S
Molecular Weight351.65 g/mol
Exact Mass349.94
IUPAC Name6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H12BrClO3S/c13-8-5-9(18-11(8)14)10(15)6-3-1-2-4-7(6)12(16)17/h1-2,5-7,10,15H,3-4H2,(H,16,17)
InChIKeyAAIGGXPJMHWUDY-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 53.86
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

2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 102829020
6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43345088
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
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-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120555
(4-bromo-5-chlorothiophen-2-yl)-(oxolan-2-yl)methanol
CID 102835045
azepan-2-yl-(4-bromo-5-chlorothiophen-2-yl)methanol
CID 102830007
6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 60964343
6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 123686628
(4-bromo-5-chlorothiophen-2-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 102830337
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165549

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 102829017) is 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(O)c1cc(Br)c(Cl)s1.
What is the InChIKey of 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AAIGGXPJMHWUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3S/c13-8-5-9(18-11(8)14)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-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 351.65 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 102829017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).