3-ethyl-3-sulfanylpentanal

C7H14OS — CID 19993473

IUPAC3-ethyl-3-sulfanylpentanal
SMILESCCC(S)(CC)CC=O
InChIInChI=1S/C7H14OS/c1-3-7(9,4-2)5-6-8/h6,9H,3-5H2,1-2H3
InChIKeyUWSTWQOVYGCVCK-UHFFFAOYSA-N
MW146.26 g/mol
LogP2.06
Rot. Bonds4

About 3-ethyl-3-sulfanylpentanal

3-ethyl-3-sulfanylpentanal (PubChem CID 19993473) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is 3-ethyl-3-sulfanylpentanal.

Molecular Properties

Compound Name3-ethyl-3-sulfanylpentanal
PubChem CID19993473
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC Name3-ethyl-3-sulfanylpentanal
SMILESCCC(S)(CC)CC=O
InChIInChI=1S/C7H14OS/c1-3-7(9,4-2)5-6-8/h6,9H,3-5H2,1-2H3
InChIKeyUWSTWQOVYGCVCK-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-sulfanylpentanal?
The IUPAC name of 3-ethyl-3-sulfanylpentanal (CID 19993473) is 3-ethyl-3-sulfanylpentanal.
What is the SMILES notation for 3-ethyl-3-sulfanylpentanal?
The canonical SMILES for 3-ethyl-3-sulfanylpentanal is CCC(S)(CC)CC=O.
What is the InChIKey of 3-ethyl-3-sulfanylpentanal?
The InChIKey is UWSTWQOVYGCVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-7(9,4-2)5-6-8/h6,9H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-3-sulfanylpentanal?
3-ethyl-3-sulfanylpentanal has a molecular weight of 146.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-sulfanylpentanal is sourced from PubChem (CID 19993473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).