4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde

C12H12O3S — CID 162368602

IUPAC4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(C(O)C2=CCCCC2=O)cs1
InChIInChI=1S/C12H12O3S/c13-6-9-5-8(7-16-9)12(15)10-3-1-2-4-11(10)14/h3,5-7,12,15H,1-2,4H2
InChIKeyURYFFZIOXMUWKJ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.27
Rot. Bonds3

About 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde

4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde (PubChem CID 162368602) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde
PubChem CID162368602
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(C(O)C2=CCCCC2=O)cs1
InChIInChI=1S/C12H12O3S/c13-6-9-5-8(7-16-9)12(15)10-3-1-2-4-11(10)14/h3,5-7,12,15H,1-2,4H2
InChIKeyURYFFZIOXMUWKJ-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

4,4,4-Trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
CID 2832877
3-Hydroxy-1,3-dithiophen-2-ylpropan-1-one
CID 68500789
2-(Hydroxymethyl)benzothiophene-4,7-dione
CID 6480760
5-Cyclohexylthiophene-3-carboxylic acid
CID 59542503
4-Hydroxy-5-nonyl-1-benzothiophene-6,7-dione
CID 44370295
1-{5-[3-(Hydroxymethyl)phenyl]thiophen-2-yl}ethan-1-one
CID 56604483
2,2,4,4,4-Pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one
CID 71505977
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

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde?
The IUPAC name of 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde (CID 162368602) is 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde is O=Cc1cc(C(O)C2=CCCCC2=O)cs1.
What is the InChIKey of 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde?
The InChIKey is URYFFZIOXMUWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-6-9-5-8(7-16-9)12(15)10-3-1-2-4-11(10)14/h3,5-7,12,15H,1-2,4H2.
What are the key properties of 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde?
4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-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 4-[hydroxy-(6-oxocyclohexen-1-yl)methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 162368602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).