8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline

C22H18FNOS — CID 134442439

IUPAC8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline
SMILESFc1ccc(SC2=CCCc3cc(OCc4ccccc4)ncc32)cc1
InChIInChI=1S/C22H18FNOS/c23-18-9-11-19(12-10-18)26-21-8-4-7-17-13-22(24-14-20(17)21)25-15-16-5-2-1-3-6-16/h1-3,5-6,8-14H,4,7,15H2
InChIKeyQZZBEJZPPKUXHQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.88
Rot. Bonds5

About 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline

8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline (PubChem CID 134442439) has the molecular formula C22H18FNOS and a molecular weight of 363.46 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline
PubChem CID134442439
Molecular FormulaC22H18FNOS
Molecular Weight363.46 g/mol
Exact Mass363.11
IUPAC Name8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline
SMILESFc1ccc(SC2=CCCc3cc(OCc4ccccc4)ncc32)cc1
InChIInChI=1S/C22H18FNOS/c23-18-9-11-19(12-10-18)26-21-8-4-7-17-13-22(24-14-20(17)21)25-15-16-5-2-1-3-6-16/h1-3,5-6,8-14H,4,7,15H2
InChIKeyQZZBEJZPPKUXHQ-UHFFFAOYSA-N
XLogP5.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline?
The IUPAC name of 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline (CID 134442439) is 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline.
What is the SMILES notation for 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline?
The canonical SMILES for 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline is Fc1ccc(SC2=CCCc3cc(OCc4ccccc4)ncc32)cc1.
What is the InChIKey of 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline?
The InChIKey is QZZBEJZPPKUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNOS/c23-18-9-11-19(12-10-18)26-21-8-4-7-17-13-22(24-14-20(17)21)25-15-16-5-2-1-3-6-16/h1-3,5-6,8-14H,4,7,15H2.
What are the key properties of 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline?
8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline has a molecular weight of 363.46 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfanyl-3-phenylmethoxy-5,6-dihydroisoquinoline is sourced from PubChem (CID 134442439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).