4-phenylsulfanylbutanal

C10H12OS — CID 10965127

IUPAC4-phenylsulfanylbutanal
SMILESO=CCCCSc1ccccc1
InChIInChI=1S/C10H12OS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2
InChIKeyGCZRORCGBSJNGZ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.76
Rot. Bonds5

About 4-phenylsulfanylbutanal

4-phenylsulfanylbutanal (PubChem CID 10965127) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-phenylsulfanylbutanal.

Molecular Properties

Compound Name4-phenylsulfanylbutanal
PubChem CID10965127
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name4-phenylsulfanylbutanal
SMILESO=CCCCSc1ccccc1
InChIInChI=1S/C10H12OS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2
InChIKeyGCZRORCGBSJNGZ-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 4-phenylsulfanylbutanal?
The IUPAC name of 4-phenylsulfanylbutanal (CID 10965127) is 4-phenylsulfanylbutanal.
What is the SMILES notation for 4-phenylsulfanylbutanal?
The canonical SMILES for 4-phenylsulfanylbutanal is O=CCCCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbutanal?
The InChIKey is GCZRORCGBSJNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2.
What are the key properties of 4-phenylsulfanylbutanal?
4-phenylsulfanylbutanal has a molecular weight of 180.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbutanal is sourced from PubChem (CID 10965127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).