3-(1-benzothiophen-2-yl)propanal

C11H10OS — CID 54440549

IUPAC3-(1-benzothiophen-2-yl)propanal
SMILESO=CCCc1cc2ccccc2s1
InChIInChI=1S/C11H10OS/c12-7-3-5-10-8-9-4-1-2-6-11(9)13-10/h1-2,4,6-8H,3,5H2
InChIKeyHAVZMKULJHWMNB-UHFFFAOYSA-N
MW190.27 g/mol
LogP3.03
Rot. Bonds3

About 3-(1-benzothiophen-2-yl)propanal

3-(1-benzothiophen-2-yl)propanal (PubChem CID 54440549) has the molecular formula C11H10OS and a molecular weight of 190.27 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)propanal.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)propanal
PubChem CID54440549
Molecular FormulaC11H10OS
Molecular Weight190.27 g/mol
Exact Mass190.05
IUPAC Name3-(1-benzothiophen-2-yl)propanal
SMILESO=CCCc1cc2ccccc2s1
InChIInChI=1S/C11H10OS/c12-7-3-5-10-8-9-4-1-2-6-11(9)13-10/h1-2,4,6-8H,3,5H2
InChIKeyHAVZMKULJHWMNB-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)propanal?
The IUPAC name of 3-(1-benzothiophen-2-yl)propanal (CID 54440549) is 3-(1-benzothiophen-2-yl)propanal.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)propanal?
The canonical SMILES for 3-(1-benzothiophen-2-yl)propanal is O=CCCc1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)propanal?
The InChIKey is HAVZMKULJHWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS/c12-7-3-5-10-8-9-4-1-2-6-11(9)13-10/h1-2,4,6-8H,3,5H2.
What are the key properties of 3-(1-benzothiophen-2-yl)propanal?
3-(1-benzothiophen-2-yl)propanal has a molecular weight of 190.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)propanal is sourced from PubChem (CID 54440549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).