3,4-diethylthiophene-2-carbaldehyde

C9H12OS — CID 139961983

IUPAC3,4-diethylthiophene-2-carbaldehyde
SMILESCCc1csc(C=O)c1CC
InChIInChI=1S/C9H12OS/c1-3-7-6-11-9(5-10)8(7)4-2/h5-6H,3-4H2,1-2H3
InChIKeyDHWBFAKUTRBGQS-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.69
Rot. Bonds3

About 3,4-diethylthiophene-2-carbaldehyde

3,4-diethylthiophene-2-carbaldehyde (PubChem CID 139961983) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3,4-diethylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3,4-diethylthiophene-2-carbaldehyde
PubChem CID139961983
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3,4-diethylthiophene-2-carbaldehyde
SMILESCCc1csc(C=O)c1CC
InChIInChI=1S/C9H12OS/c1-3-7-6-11-9(5-10)8(7)4-2/h5-6H,3-4H2,1-2H3
InChIKeyDHWBFAKUTRBGQS-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.69
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 3,4-diethylthiophene-2-carbaldehyde?
The IUPAC name of 3,4-diethylthiophene-2-carbaldehyde (CID 139961983) is 3,4-diethylthiophene-2-carbaldehyde.
What is the SMILES notation for 3,4-diethylthiophene-2-carbaldehyde?
The canonical SMILES for 3,4-diethylthiophene-2-carbaldehyde is CCc1csc(C=O)c1CC.
What is the InChIKey of 3,4-diethylthiophene-2-carbaldehyde?
The InChIKey is DHWBFAKUTRBGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-7-6-11-9(5-10)8(7)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-diethylthiophene-2-carbaldehyde?
3,4-diethylthiophene-2-carbaldehyde has a molecular weight of 168.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylthiophene-2-carbaldehyde is sourced from PubChem (CID 139961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).