4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one

C17H14O4S — CID 54686609

IUPAC4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1SCCOc1ccccc1
InChIInChI=1S/C17H14O4S/c18-15-13-8-4-5-9-14(13)21-17(19)16(15)22-11-10-20-12-6-2-1-3-7-12/h1-9,18H,10-11H2
InChIKeyPFVQVVKQDJSYFD-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.67
Rot. Bonds5

About 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one

4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one (PubChem CID 54686609) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one
PubChem CID54686609
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1SCCOc1ccccc1
InChIInChI=1S/C17H14O4S/c18-15-13-8-4-5-9-14(13)21-17(19)16(15)22-11-10-20-12-6-2-1-3-7-12/h1-9,18H,10-11H2
InChIKeyPFVQVVKQDJSYFD-UHFFFAOYSA-N
XLogP3.67
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one (CID 54686609) is 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one is O=c1oc2ccccc2c(O)c1SCCOc1ccccc1.
What is the InChIKey of 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one?
The InChIKey is PFVQVVKQDJSYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c18-15-13-8-4-5-9-14(13)21-17(19)16(15)22-11-10-20-12-6-2-1-3-7-12/h1-9,18H,10-11H2.
What are the key properties of 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one?
4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one has a molecular weight of 314.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one is sourced from PubChem (CID 54686609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).