3-(3-methylsulfanylpropylsulfanyl)propanal

C7H14OS2 — CID 130705392

IUPAC3-(3-methylsulfanylpropylsulfanyl)propanal
SMILESCSCCCSCCC=O
InChIInChI=1S/C7H14OS2/c1-9-5-3-7-10-6-2-4-8/h4H,2-3,5-7H2,1H3
InChIKeyOGAWERZCRISJGT-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.06
Rot. Bonds7

About 3-(3-methylsulfanylpropylsulfanyl)propanal

3-(3-methylsulfanylpropylsulfanyl)propanal (PubChem CID 130705392) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropylsulfanyl)propanal.

Molecular Properties

Compound Name3-(3-methylsulfanylpropylsulfanyl)propanal
PubChem CID130705392
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name3-(3-methylsulfanylpropylsulfanyl)propanal
SMILESCSCCCSCCC=O
InChIInChI=1S/C7H14OS2/c1-9-5-3-7-10-6-2-4-8/h4H,2-3,5-7H2,1H3
InChIKeyOGAWERZCRISJGT-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropylsulfanyl)propanal?
The IUPAC name of 3-(3-methylsulfanylpropylsulfanyl)propanal (CID 130705392) is 3-(3-methylsulfanylpropylsulfanyl)propanal.
What is the SMILES notation for 3-(3-methylsulfanylpropylsulfanyl)propanal?
The canonical SMILES for 3-(3-methylsulfanylpropylsulfanyl)propanal is CSCCCSCCC=O.
What is the InChIKey of 3-(3-methylsulfanylpropylsulfanyl)propanal?
The InChIKey is OGAWERZCRISJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-9-5-3-7-10-6-2-4-8/h4H,2-3,5-7H2,1H3.
What are the key properties of 3-(3-methylsulfanylpropylsulfanyl)propanal?
3-(3-methylsulfanylpropylsulfanyl)propanal has a molecular weight of 178.32 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropylsulfanyl)propanal is sourced from PubChem (CID 130705392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).