3-benzylsulfanylpropanal

C10H12OS — CID 10654970

IUPAC3-benzylsulfanylpropanal
SMILESO=CCCSCc1ccccc1
InChIInChI=1S/C10H12OS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2
InChIKeyIYPFPACFCITDNC-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.51
Rot. Bonds5

About 3-benzylsulfanylpropanal

3-benzylsulfanylpropanal (PubChem CID 10654970) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-benzylsulfanylpropanal.

Molecular Properties

Compound Name3-benzylsulfanylpropanal
PubChem CID10654970
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3-benzylsulfanylpropanal
SMILESO=CCCSCc1ccccc1
InChIInChI=1S/C10H12OS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2
InChIKeyIYPFPACFCITDNC-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzylsulfanylpropanal?
The IUPAC name of 3-benzylsulfanylpropanal (CID 10654970) is 3-benzylsulfanylpropanal.
What is the SMILES notation for 3-benzylsulfanylpropanal?
The canonical SMILES for 3-benzylsulfanylpropanal is O=CCCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanylpropanal?
The InChIKey is IYPFPACFCITDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2.
What are the key properties of 3-benzylsulfanylpropanal?
3-benzylsulfanylpropanal has a molecular weight of 180.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpropanal is sourced from PubChem (CID 10654970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).