2-ethyl-4-sulfanylbutanal

C6H12OS — CID 87102469

IUPAC2-ethyl-4-sulfanylbutanal
SMILESCCC(C=O)CCS
InChIInChI=1S/C6H12OS/c1-2-6(5-7)3-4-8/h5-6,8H,2-4H2,1H3
InChIKeyFDLBOZGLTZFJMA-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.53
Rot. Bonds4

About 2-ethyl-4-sulfanylbutanal

2-ethyl-4-sulfanylbutanal (PubChem CID 87102469) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-ethyl-4-sulfanylbutanal.

Molecular Properties

Compound Name2-ethyl-4-sulfanylbutanal
PubChem CID87102469
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-ethyl-4-sulfanylbutanal
SMILESCCC(C=O)CCS
InChIInChI=1S/C6H12OS/c1-2-6(5-7)3-4-8/h5-6,8H,2-4H2,1H3
InChIKeyFDLBOZGLTZFJMA-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Mercapto-2-methylpentanal
CID 527435
3-Mercapto-2-methylpropanal
CID 527440
3-Methyl-2-sulfanylbutanal
CID 22997578
(2S)-2-methyl-3-sulfanylpropanal
CID 88336761
3-Mercapto-2-butylpropanal
CID 527437
3-Mercapto-2-methylbutanal
CID 527439
2-(Methyl-mercaptomethyl)-isohexanal
CID 129627720
3-Acetyl-mercaptobutanal
CID 129719926
3-Mercapto-2-ethylpropanal
CID 527438
3-Ethyl-3-sulfanylpentanal
CID 19993473
(3S)-3-methyl-5-oxopentanethioic S-acid
CID 22212583
3-Methyl-2-sulfanylpentanal
CID 22997496

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-sulfanylbutanal?
The IUPAC name of 2-ethyl-4-sulfanylbutanal (CID 87102469) is 2-ethyl-4-sulfanylbutanal.
What is the SMILES notation for 2-ethyl-4-sulfanylbutanal?
The canonical SMILES for 2-ethyl-4-sulfanylbutanal is CCC(C=O)CCS.
What is the InChIKey of 2-ethyl-4-sulfanylbutanal?
The InChIKey is FDLBOZGLTZFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-6(5-7)3-4-8/h5-6,8H,2-4H2,1H3.
What are the key properties of 2-ethyl-4-sulfanylbutanal?
2-ethyl-4-sulfanylbutanal has a molecular weight of 132.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-sulfanylbutanal is sourced from PubChem (CID 87102469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).