2-phenylsulfanylacetaldehyde

C8H8OS — CID 579732

IUPAC2-phenylsulfanylacetaldehyde
SMILESO=CCSc1ccccc1
InChIInChI=1S/C8H8OS/c9-6-7-10-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyUVDDGALZIHEYOK-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.98
Rot. Bonds3

About 2-phenylsulfanylacetaldehyde

2-phenylsulfanylacetaldehyde (PubChem CID 579732) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-phenylsulfanylacetaldehyde.

Molecular Properties

Compound Name2-phenylsulfanylacetaldehyde
PubChem CID579732
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name2-phenylsulfanylacetaldehyde
SMILESO=CCSc1ccccc1
InChIInChI=1S/C8H8OS/c9-6-7-10-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyUVDDGALZIHEYOK-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylacetaldehyde?
The IUPAC name of 2-phenylsulfanylacetaldehyde (CID 579732) is 2-phenylsulfanylacetaldehyde.
What is the SMILES notation for 2-phenylsulfanylacetaldehyde?
The canonical SMILES for 2-phenylsulfanylacetaldehyde is O=CCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylacetaldehyde?
The InChIKey is UVDDGALZIHEYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c9-6-7-10-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-phenylsulfanylacetaldehyde?
2-phenylsulfanylacetaldehyde has a molecular weight of 152.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylacetaldehyde is sourced from PubChem (CID 579732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).