[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate

C28H26O3S — CID 90337882

IUPAC[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate
SMILESCOc1cc2c(OC(C)=O)cc(C)c(-c3ccccc3)c2cc1Sc1c(C)cccc1C
InChIInChI=1S/C28H26O3S/c1-17-10-9-11-18(2)28(17)32-26-16-23-22(15-25(26)30-5)24(31-20(4)29)14-19(3)27(23)21-12-7-6-8-13-21/h6-16H,1-5H3
InChIKeyWRSDZIPBDJJEKA-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.52
Rot. Bonds5

About [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate

[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate (PubChem CID 90337882) has the molecular formula C28H26O3S and a molecular weight of 442.58 g/mol. Its IUPAC name is [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate
PubChem CID90337882
Molecular FormulaC28H26O3S
Molecular Weight442.58 g/mol
Exact Mass442.16
IUPAC Name[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate
SMILESCOc1cc2c(OC(C)=O)cc(C)c(-c3ccccc3)c2cc1Sc1c(C)cccc1C
InChIInChI=1S/C28H26O3S/c1-17-10-9-11-18(2)28(17)32-26-16-23-22(15-25(26)30-5)24(31-20(4)29)14-19(3)27(23)21-12-7-6-8-13-21/h6-16H,1-5H3
InChIKeyWRSDZIPBDJJEKA-UHFFFAOYSA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate
CID 69097295
8-methoxy-3-methyl-4-phenylnaphthalen-1-ol
CID 101420154
6,7-dimethoxy-2-methyl-1-phenyl-4-phenylmethoxynaphthalene
CID 170010936
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
CID 22671378
methyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 18369996
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
6,7-dimethoxy-9,10-diphenyl-1,2,3,4-tetrahydroanthracene
CID 177454119
(4-hydroxy-2-methyl-5-phenylphenyl) acetate
CID 10728858
methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615814
(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate
CID 14791796

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate?
The IUPAC name of [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate (CID 90337882) is [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate.
What is the SMILES notation for [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate?
The canonical SMILES for [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate is COc1cc2c(OC(C)=O)cc(C)c(-c3ccccc3)c2cc1Sc1c(C)cccc1C.
What is the InChIKey of [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate?
The InChIKey is WRSDZIPBDJJEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3S/c1-17-10-9-11-18(2)28(17)32-26-16-23-22(15-25(26)30-5)24(31-20(4)29)14-19(3)27(23)21-12-7-6-8-13-21/h6-16H,1-5H3.
What are the key properties of [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate?
[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate has a molecular weight of 442.58 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate is sourced from PubChem (CID 90337882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).