5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde

C12H18OS — CID 96614199

IUPAC5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde
SMILESCCc1cc(C=O)sc1CC(C)(C)C
InChIInChI=1S/C12H18OS/c1-5-9-6-10(8-13)14-11(9)7-12(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyJEOPYKPZNYTYDH-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.71
Rot. Bonds3

About 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde

5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde (PubChem CID 96614199) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde
PubChem CID96614199
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde
SMILESCCc1cc(C=O)sc1CC(C)(C)C
InChIInChI=1S/C12H18OS/c1-5-9-6-10(8-13)14-11(9)7-12(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyJEOPYKPZNYTYDH-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.71
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-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde?
The IUPAC name of 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde (CID 96614199) is 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde?
The canonical SMILES for 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde is CCc1cc(C=O)sc1CC(C)(C)C.
What is the InChIKey of 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde?
The InChIKey is JEOPYKPZNYTYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-5-9-6-10(8-13)14-11(9)7-12(2,3)4/h6,8H,5,7H2,1-4H3.
What are the key properties of 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde?
5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde has a molecular weight of 210.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde is sourced from PubChem (CID 96614199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).