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

C18H16O3S — CID 54688885

IUPAC4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCSc1ccccc1
InChIInChI=1S/C18H16O3S/c19-17-14-9-4-5-11-16(14)21-18(20)15(17)10-6-12-22-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2
InChIKeyONACQMPFVRKDHO-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds5

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

4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one (PubChem CID 54688885) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one
PubChem CID54688885
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCSc1ccccc1
InChIInChI=1S/C18H16O3S/c19-17-14-9-4-5-11-16(14)21-18(20)15(17)10-6-12-22-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2
InChIKeyONACQMPFVRKDHO-UHFFFAOYSA-N
XLogP4.22
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-phenylsulfanylpropyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one (CID 54688885) is 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one is O=c1oc2ccccc2c(O)c1CCCSc1ccccc1.
What is the InChIKey of 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one?
The InChIKey is ONACQMPFVRKDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-17-14-9-4-5-11-16(14)21-18(20)15(17)10-6-12-22-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2.
What are the key properties of 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one?
4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one has a molecular weight of 312.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one is sourced from PubChem (CID 54688885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).