[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate

C17H18O5S — CID 122520347

IUPAC[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
SMILESCOc1ccc(Sc2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C17H18O5S/c1-11(18)22-15-8-6-13(10-17(15)21-4)23-12-5-7-14(19-2)16(9-12)20-3/h5-10H,1-4H3
InChIKeyAYBXXHYBMDONBY-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.79
Rot. Bonds6

About [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate

[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate (PubChem CID 122520347) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
PubChem CID122520347
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
SMILESCOc1ccc(Sc2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C17H18O5S/c1-11(18)22-15-8-6-13(10-17(15)21-4)23-12-5-7-14(19-2)16(9-12)20-3/h5-10H,1-4H3
InChIKeyAYBXXHYBMDONBY-UHFFFAOYSA-N
XLogP3.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(3,4-dimethoxyphenyl) acetate
CID 593001
[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate
CID 90852720
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2-methoxyphenyl] acetate
CID 11264939
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
(3-acetyloxy-4-methoxyphenyl)boronic acid
CID 119084154
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate?
The IUPAC name of [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate (CID 122520347) is [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate is COc1ccc(Sc2ccc(OC(C)=O)c(OC)c2)cc1OC.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate?
The InChIKey is AYBXXHYBMDONBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-11(18)22-15-8-6-13(10-17(15)21-4)23-12-5-7-14(19-2)16(9-12)20-3/h5-10H,1-4H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate?
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate has a molecular weight of 334.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate is sourced from PubChem (CID 122520347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).