6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid

C12H14O3S — CID 43120546

IUPAC6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1cccs1
InChIInChI=1S/C12H14O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-3,6-9,11,13H,4-5H2,(H,14,15)
InChIKeyBZUAEAYNHWOMSJ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.45
Rot. Bonds3

About 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid

6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43120546) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43120546
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1cccs1
InChIInChI=1S/C12H14O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-3,6-9,11,13H,4-5H2,(H,14,15)
InChIKeyBZUAEAYNHWOMSJ-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.45
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-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43120582
6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120555
(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710109
6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43345088
2-(3-carboxy-1-thiophen-2-ylpropyl)cyclopropane-1-carboxylic acid
CID 70067264
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
2-(2-thiophen-2-ylpropyl)cyclopropane-1-carboxylic acid
CID 83934845
cyclopentyl(thiophen-2-yl)methanol
CID 43753540
6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43562179
(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962113
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

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid (CID 43120546) is 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(O)c1cccs1.
What is the InChIKey of 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BZUAEAYNHWOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-3,6-9,11,13H,4-5H2,(H,14,15).
What are the key properties of 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid?
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43120546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).