5-butylthiophene-3-carbaldehyde

C9H12OS — CID 91750489

IUPAC5-butylthiophene-3-carbaldehyde
SMILESCCCCc1cc(C=O)cs1
InChIInChI=1S/C9H12OS/c1-2-3-4-9-5-8(6-10)7-11-9/h5-7H,2-4H2,1H3
InChIKeyXQWVHNRBNBQDRW-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.90
Rot. Bonds4

About 5-butylthiophene-3-carbaldehyde

5-butylthiophene-3-carbaldehyde (PubChem CID 91750489) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 5-butylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-butylthiophene-3-carbaldehyde
PubChem CID91750489
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name5-butylthiophene-3-carbaldehyde
SMILESCCCCc1cc(C=O)cs1
InChIInChI=1S/C9H12OS/c1-2-3-4-9-5-8(6-10)7-11-9/h5-7H,2-4H2,1H3
InChIKeyXQWVHNRBNBQDRW-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.90
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 5-butylthiophene-3-carbaldehyde?
The IUPAC name of 5-butylthiophene-3-carbaldehyde (CID 91750489) is 5-butylthiophene-3-carbaldehyde.
What is the SMILES notation for 5-butylthiophene-3-carbaldehyde?
The canonical SMILES for 5-butylthiophene-3-carbaldehyde is CCCCc1cc(C=O)cs1.
What is the InChIKey of 5-butylthiophene-3-carbaldehyde?
The InChIKey is XQWVHNRBNBQDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-3-4-9-5-8(6-10)7-11-9/h5-7H,2-4H2,1H3.
What are the key properties of 5-butylthiophene-3-carbaldehyde?
5-butylthiophene-3-carbaldehyde has a molecular weight of 168.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylthiophene-3-carbaldehyde is sourced from PubChem (CID 91750489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).