[5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate

C25H22O3S — CID 70100466

IUPAC[5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate
SMILESCOc1ccc(C2CC=Cc3c2ccc(OC(C)=O)c3Sc2ccccc2)cc1
InChIInChI=1S/C25H22O3S/c1-17(26)28-24-16-15-22-21(18-11-13-19(27-2)14-12-18)9-6-10-23(22)25(24)29-20-7-4-3-5-8-20/h3-8,10-16,21H,9H2,1-2H3
InChIKeyHJDFAPMRYBQKRP-UHFFFAOYSA-N
MW402.52 g/mol
LogP6.32
Rot. Bonds5

About [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate

[5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate (PubChem CID 70100466) has the molecular formula C25H22O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate
PubChem CID70100466
Molecular FormulaC25H22O3S
Molecular Weight402.52 g/mol
Exact Mass402.13
IUPAC Name[5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate
SMILESCOc1ccc(C2CC=Cc3c2ccc(OC(C)=O)c3Sc2ccccc2)cc1
InChIInChI=1S/C25H22O3S/c1-17(26)28-24-16-15-22-21(18-11-13-19(27-2)14-12-18)9-6-10-23(22)25(24)29-20-7-4-3-5-8-20/h3-8,10-16,21H,9H2,1-2H3
InChIKeyHJDFAPMRYBQKRP-UHFFFAOYSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate?
The IUPAC name of [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate (CID 70100466) is [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate?
The canonical SMILES for [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate is COc1ccc(C2CC=Cc3c2ccc(OC(C)=O)c3Sc2ccccc2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate?
The InChIKey is HJDFAPMRYBQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3S/c1-17(26)28-24-16-15-22-21(18-11-13-19(27-2)14-12-18)9-6-10-23(22)25(24)29-20-7-4-3-5-8-20/h3-8,10-16,21H,9H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate?
[5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate has a molecular weight of 402.52 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate is sourced from PubChem (CID 70100466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).