3-(1-benzothiophen-3-yl)-3-hydroxypropanal

C11H10O2S — CID 114795243

IUPAC3-(1-benzothiophen-3-yl)-3-hydroxypropanal
SMILESO=CCC(O)c1csc2ccccc12
InChIInChI=1S/C11H10O2S/c12-6-5-10(13)9-7-14-11-4-2-1-3-8(9)11/h1-4,6-7,10,13H,5H2
InChIKeyRKSIFJKEEZNTLS-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.52
Rot. Bonds3

About 3-(1-benzothiophen-3-yl)-3-hydroxypropanal

3-(1-benzothiophen-3-yl)-3-hydroxypropanal (PubChem CID 114795243) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-3-hydroxypropanal.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-3-hydroxypropanal
PubChem CID114795243
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name3-(1-benzothiophen-3-yl)-3-hydroxypropanal
SMILESO=CCC(O)c1csc2ccccc12
InChIInChI=1S/C11H10O2S/c12-6-5-10(13)9-7-14-11-4-2-1-3-8(9)11/h1-4,6-7,10,13H,5H2
InChIKeyRKSIFJKEEZNTLS-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
CID 116831065
1-(1-benzothiophen-3-yl)-2-(2-methylpropylamino)ethanol
CID 62773751
1-(1-benzothiophen-3-yl)hex-5-en-1-ol
CID 115804490
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
1-(1-benzothiophen-3-yl)oct-7-en-1-ol
CID 107012182
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
1-(1-benzothiophen-3-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79823876
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-3-hydroxypropanal?
The IUPAC name of 3-(1-benzothiophen-3-yl)-3-hydroxypropanal (CID 114795243) is 3-(1-benzothiophen-3-yl)-3-hydroxypropanal.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-3-hydroxypropanal?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-3-hydroxypropanal is O=CCC(O)c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-3-hydroxypropanal?
The InChIKey is RKSIFJKEEZNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-6-5-10(13)9-7-14-11-4-2-1-3-8(9)11/h1-4,6-7,10,13H,5H2.
What are the key properties of 3-(1-benzothiophen-3-yl)-3-hydroxypropanal?
3-(1-benzothiophen-3-yl)-3-hydroxypropanal has a molecular weight of 206.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-3-hydroxypropanal is sourced from PubChem (CID 114795243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).