5-phenylsulfanylpentanal

C11H14OS — CID 13493457

IUPAC5-phenylsulfanylpentanal
SMILESO=CCCCCSc1ccccc1
InChIInChI=1S/C11H14OS/c12-9-5-2-6-10-13-11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
InChIKeyDETQIFGEUVQPGT-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.15
Rot. Bonds6

About 5-phenylsulfanylpentanal

5-phenylsulfanylpentanal (PubChem CID 13493457) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 5-phenylsulfanylpentanal.

Molecular Properties

Compound Name5-phenylsulfanylpentanal
PubChem CID13493457
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name5-phenylsulfanylpentanal
SMILESO=CCCCCSc1ccccc1
InChIInChI=1S/C11H14OS/c12-9-5-2-6-10-13-11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
InChIKeyDETQIFGEUVQPGT-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.15
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 5-phenylsulfanylpentanal?
The IUPAC name of 5-phenylsulfanylpentanal (CID 13493457) is 5-phenylsulfanylpentanal.
What is the SMILES notation for 5-phenylsulfanylpentanal?
The canonical SMILES for 5-phenylsulfanylpentanal is O=CCCCCSc1ccccc1.
What is the InChIKey of 5-phenylsulfanylpentanal?
The InChIKey is DETQIFGEUVQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c12-9-5-2-6-10-13-11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2.
What are the key properties of 5-phenylsulfanylpentanal?
5-phenylsulfanylpentanal has a molecular weight of 194.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanylpentanal is sourced from PubChem (CID 13493457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).