2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one

C21H21FO2S — CID 11617356

IUPAC2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
SMILESCc1c(SCc2ccc(CCCC[18F])cc2)oc2ccccc2c1=O
InChIInChI=1S/C21H21FO2S/c1-15-20(23)18-7-2-3-8-19(18)24-21(15)25-14-17-11-9-16(10-12-17)6-4-5-13-22/h2-3,7-12H,4-6,13-14H2,1H3/i22-1
InChIKeyFSZGSKABPZYZBS-KVTPGWOSSA-N
MW355.46 g/mol
LogP5.69
Rot. Bonds7

About 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one

2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one (PubChem CID 11617356) has the molecular formula C21H21FO2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
PubChem CID11617356
Molecular FormulaC21H21FO2S
Molecular Weight355.46 g/mol
Exact Mass355.13
IUPAC Name2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
SMILESCc1c(SCc2ccc(CCCC[18F])cc2)oc2ccccc2c1=O
InChIInChI=1S/C21H21FO2S/c1-15-20(23)18-7-2-3-8-19(18)24-21(15)25-14-17-11-9-16(10-12-17)6-4-5-13-22/h2-3,7-12H,4-6,13-14H2,1H3/i22-1
InChIKeyFSZGSKABPZYZBS-KVTPGWOSSA-N
XLogP5.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one?
The IUPAC name of 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one (CID 11617356) is 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one.
What is the SMILES notation for 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one?
The canonical SMILES for 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one is Cc1c(SCc2ccc(CCCC[18F])cc2)oc2ccccc2c1=O.
What is the InChIKey of 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one?
The InChIKey is FSZGSKABPZYZBS-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H21FO2S/c1-15-20(23)18-7-2-3-8-19(18)24-21(15)25-14-17-11-9-16(10-12-17)6-4-5-13-22/h2-3,7-12H,4-6,13-14H2,1H3/i22-1.
What are the key properties of 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one?
2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one has a molecular weight of 355.46 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]-3-methylchromen-4-one is sourced from PubChem (CID 11617356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).