[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-Benzyloxyphenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one
CID 54681404
1,1'-Sulfinylbis(2-methoxynaphthalene)
CID 14147519
Thiodinaphthyloxyd
CID 129641205
2-Methoxy-1-phenylsulfanylnaphthalene
CID 132941159
2-(8-Fluorophenoxathiin-2-yl)propyl acetate
CID 53983428
Methyl 2-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]sulfanylacetate
CID 59093115
(6-Methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate
CID 130344485
1-(4-Fluorophenyl)sulfanyl-2-methoxynaphthalene
CID 132941164
[4-[3-Ethylsulfanyl-4-(2-methylprop-2-enoxy)phenyl]-3-fluorophenyl] 2-methylprop-2-enoate
CID 169614198
[2-Fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate
CID 175631294
2-Methoxy-1-(2-methoxynaphthalen-1-yl)sulfanylnaphthalene
CID 14147526
7,8,9,10-Tetrahydrobenzo[b]phenoxathiine
CID 12249646

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).