2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate

C20H22O5S2 — CID 3091140

IUPAC2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
SMILESCC(=O)OCCSc1ccc(Oc2ccc(SCCOC(C)=O)cc2)cc1
InChIInChI=1S/C20H22O5S2/c1-15(21)23-11-13-26-19-7-3-17(4-8-19)25-18-5-9-20(10-6-18)27-14-12-24-16(2)22/h3-10H,11-14H2,1-2H3
InChIKeyHDLCWOHBAUWERW-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.79
Rot. Bonds10

About 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate

2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate (PubChem CID 3091140) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
PubChem CID3091140
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Name2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
SMILESCC(=O)OCCSc1ccc(Oc2ccc(SCCOC(C)=O)cc2)cc1
InChIInChI=1S/C20H22O5S2/c1-15(21)23-11-13-26-19-7-3-17(4-8-19)25-18-5-9-20(10-6-18)27-14-12-24-16(2)22/h3-10H,11-14H2,1-2H3
InChIKeyHDLCWOHBAUWERW-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
2-(4-acetamidophenyl)sulfanylethyl acetate
CID 71349184
1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
CID 3090414
2-[4-(4-methylphenoxy)phenyl]sulfanylethanamine
CID 141168996
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
2-aminosulfanylethyl acetate;ethane
CID 170712445
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate
CID 127259110
2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146512335
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
CID 11142882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate?
The IUPAC name of 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate (CID 3091140) is 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate?
The canonical SMILES for 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate is CC(=O)OCCSc1ccc(Oc2ccc(SCCOC(C)=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate?
The InChIKey is HDLCWOHBAUWERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-15(21)23-11-13-26-19-7-3-17(4-8-19)25-18-5-9-20(10-6-18)27-14-12-24-16(2)22/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate?
2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate has a molecular weight of 406.53 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate is sourced from PubChem (CID 3091140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).