4-(propyldisulfanyl)butanal

C7H14OS2 — CID 123666253

IUPAC4-(propyldisulfanyl)butanal
SMILESCCCSSCCCC=O
InChIInChI=1S/C7H14OS2/c1-2-6-9-10-7-4-3-5-8/h5H,2-4,6-7H2,1H3
InChIKeyLNESTLWEGCKMMJ-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.76
Rot. Bonds7

About 4-(propyldisulfanyl)butanal

4-(propyldisulfanyl)butanal (PubChem CID 123666253) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-(propyldisulfanyl)butanal.

Molecular Properties

Compound Name4-(propyldisulfanyl)butanal
PubChem CID123666253
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name4-(propyldisulfanyl)butanal
SMILESCCCSSCCCC=O
InChIInChI=1S/C7H14OS2/c1-2-6-9-10-7-4-3-5-8/h5H,2-4,6-7H2,1H3
InChIKeyLNESTLWEGCKMMJ-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(11-oxoundecyldisulfanyl)undecanal
CID 87770943
4-[[(Z)-but-2-enyl]disulfanyl]butanal
CID 170128609
4-heptylsulfanylbutanal
CID 173393957
neodymium;pentanal
CID 87838749
pentanal;stannane
CID 173131916
butanal;pentanedial
CID 87991120
hexanal;titanium
CID 87066655
pentanal;silver;vanadium
CID 87225713
decanal;decane
CID 157361056
hexanal;trihydrochloride
CID 175325753
undecanal;hydrate
CID 154984235
decanal;dihydrochloride
CID 87616227

Frequently Asked Questions

What is the IUPAC name of 4-(propyldisulfanyl)butanal?
The IUPAC name of 4-(propyldisulfanyl)butanal (CID 123666253) is 4-(propyldisulfanyl)butanal.
What is the SMILES notation for 4-(propyldisulfanyl)butanal?
The canonical SMILES for 4-(propyldisulfanyl)butanal is CCCSSCCCC=O.
What is the InChIKey of 4-(propyldisulfanyl)butanal?
The InChIKey is LNESTLWEGCKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-2-6-9-10-7-4-3-5-8/h5H,2-4,6-7H2,1H3.
What are the key properties of 4-(propyldisulfanyl)butanal?
4-(propyldisulfanyl)butanal has a molecular weight of 178.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propyldisulfanyl)butanal is sourced from PubChem (CID 123666253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).