3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal

C17H16O3S — CID 86145002

IUPAC3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal
SMILESO=CC(Sc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C17H16O3S/c18-11-17(21-15-9-5-2-6-10-15)16(19)13-20-12-14-7-3-1-4-8-14/h1-11,17H,12-13H2
InChIKeySSTZPEACMWSTGE-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.13
Rot. Bonds8

About 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal

3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal (PubChem CID 86145002) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal.

Molecular Properties

Compound Name3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal
PubChem CID86145002
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal
SMILESO=CC(Sc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C17H16O3S/c18-11-17(21-15-9-5-2-6-10-15)16(19)13-20-12-14-7-3-1-4-8-14/h1-11,17H,12-13H2
InChIKeySSTZPEACMWSTGE-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal?
The IUPAC name of 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal (CID 86145002) is 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal.
What is the SMILES notation for 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal?
The canonical SMILES for 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal is O=CC(Sc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal?
The InChIKey is SSTZPEACMWSTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c18-11-17(21-15-9-5-2-6-10-15)16(19)13-20-12-14-7-3-1-4-8-14/h1-11,17H,12-13H2.
What are the key properties of 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal?
3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal has a molecular weight of 300.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-phenylmethoxy-2-phenylsulfanylbutanal is sourced from PubChem (CID 86145002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).