1-(benzylsulfanylmethyl)benzo[f]chromen-3-one

C21H16O2S — CID 4022284

IUPAC1-(benzylsulfanylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(CSCc2ccccc2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H16O2S/c22-20-12-17(14-24-13-15-6-2-1-3-7-15)21-18-9-5-4-8-16(18)10-11-19(21)23-20/h1-12H,13-14H2
InChIKeyBMRJWURCXVSOBA-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.38
Rot. Bonds4

About 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one

1-(benzylsulfanylmethyl)benzo[f]chromen-3-one (PubChem CID 4022284) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-(benzylsulfanylmethyl)benzo[f]chromen-3-one
PubChem CID4022284
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name1-(benzylsulfanylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(CSCc2ccccc2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H16O2S/c22-20-12-17(14-24-13-15-6-2-1-3-7-15)21-18-9-5-4-8-16(18)10-11-19(21)23-20/h1-12H,13-14H2
InChIKeyBMRJWURCXVSOBA-UHFFFAOYSA-N
XLogP5.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one?
The IUPAC name of 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one (CID 4022284) is 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one is O=c1cc(CSCc2ccccc2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one?
The InChIKey is BMRJWURCXVSOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2S/c22-20-12-17(14-24-13-15-6-2-1-3-7-15)21-18-9-5-4-8-16(18)10-11-19(21)23-20/h1-12H,13-14H2.
What are the key properties of 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one?
1-(benzylsulfanylmethyl)benzo[f]chromen-3-one has a molecular weight of 332.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfanylmethyl)benzo[f]chromen-3-one is sourced from PubChem (CID 4022284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).