5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde

C12H12O3S — CID 162368603

IUPAC5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde
SMILESO=Cc1csc(C(O)C2=CCCCC2=O)c1
InChIInChI=1S/C12H12O3S/c13-6-8-5-11(16-7-8)12(15)9-3-1-2-4-10(9)14/h3,5-7,12,15H,1-2,4H2
InChIKeyXFIVCYVDZPIDTJ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.27
Rot. Bonds3

About 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde

5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde (PubChem CID 162368603) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde
PubChem CID162368603
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde
SMILESO=Cc1csc(C(O)C2=CCCCC2=O)c1
InChIInChI=1S/C12H12O3S/c13-6-8-5-11(16-7-8)12(15)9-3-1-2-4-10(9)14/h3,5-7,12,15H,1-2,4H2
InChIKeyXFIVCYVDZPIDTJ-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-1,3-dithiophen-2-ylpropan-1-one
CID 68500789
2-(Hydroxymethyl)benzothiophene-4,7-dione
CID 6480760
3-[Hydroxy(thiophen-2-yl)methyl]but-3-en-2-one
CID 24867786
1-{5-[3-(Hydroxymethyl)phenyl]thiophen-2-yl}ethan-1-one
CID 56604483
2,2-Difluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpropan-1-one
CID 164672072
2-Hydroxy-2-phenyl-1-(2-thienyl)ethanone
CID 3603790
Ethanone, 2-hydroxy-1-phenyl-2-(2-thienyl)-
CID 12266241
1-(5-(Hydroxy(phenyl)methyl)thiophen-2-yl)pentan-1-one
CID 50930721
(3R)-3-hydroxy-1-phenyl-3-thiophen-2-ylpropan-1-one
CID 101510502
2-[(2-Fluorophenyl)hydroxymethyl]-3-thiophenecarboxaldehyde
CID 15728748
1-(4-Fluorophenyl)-2-hydroxy-2-(4-methylthiophen-2-yl)ethanone
CID 18463630
2-(4-Fluorophenyl)-2-hydroxy-1-(2-thienyl)ethanone
CID 21314975

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde?
The IUPAC name of 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde (CID 162368603) is 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde.
What is the SMILES notation for 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde?
The canonical SMILES for 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde is O=Cc1csc(C(O)C2=CCCCC2=O)c1.
What is the InChIKey of 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde?
The InChIKey is XFIVCYVDZPIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-6-8-5-11(16-7-8)12(15)9-3-1-2-4-10(9)14/h3,5-7,12,15H,1-2,4H2.
What are the key properties of 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde?
5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde has a molecular weight of 236.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-3-carbaldehyde is sourced from PubChem (CID 162368603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).