3-(benzyldisulfanyl)propanal

C10H12OS2 — CID 21471211

IUPAC3-(benzyldisulfanyl)propanal
SMILESO=CCCSSCc1ccccc1
InChIInChI=1S/C10H12OS2/c11-7-4-8-12-13-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2
InChIKeyQTFKOIVIRYLGOC-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.16
Rot. Bonds6

About 3-(benzyldisulfanyl)propanal

3-(benzyldisulfanyl)propanal (PubChem CID 21471211) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-(benzyldisulfanyl)propanal.

Molecular Properties

Compound Name3-(benzyldisulfanyl)propanal
PubChem CID21471211
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC Name3-(benzyldisulfanyl)propanal
SMILESO=CCCSSCc1ccccc1
InChIInChI=1S/C10H12OS2/c11-7-4-8-12-13-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2
InChIKeyQTFKOIVIRYLGOC-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 3-(benzyldisulfanyl)propanal?
The IUPAC name of 3-(benzyldisulfanyl)propanal (CID 21471211) is 3-(benzyldisulfanyl)propanal.
What is the SMILES notation for 3-(benzyldisulfanyl)propanal?
The canonical SMILES for 3-(benzyldisulfanyl)propanal is O=CCCSSCc1ccccc1.
What is the InChIKey of 3-(benzyldisulfanyl)propanal?
The InChIKey is QTFKOIVIRYLGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c11-7-4-8-12-13-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2.
What are the key properties of 3-(benzyldisulfanyl)propanal?
3-(benzyldisulfanyl)propanal has a molecular weight of 212.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzyldisulfanyl)propanal is sourced from PubChem (CID 21471211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).