[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate

C22H22O4S — CID 70247205

IUPAC[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
SMILESC=CC(SC(C=C)c1ccccc1OC(C)=O)c1ccccc1OC(C)=O
InChIInChI=1S/C22H22O4S/c1-5-21(17-11-7-9-13-19(17)25-15(3)23)27-22(6-2)18-12-8-10-14-20(18)26-16(4)24/h5-14,21-22H,1-2H2,3-4H3
InChIKeyBZAQNJWEHUGZMQ-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.42
Rot. Bonds8

About [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate

[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate (PubChem CID 70247205) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
PubChem CID70247205
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
SMILESC=CC(SC(C=C)c1ccccc1OC(C)=O)c1ccccc1OC(C)=O
InChIInChI=1S/C22H22O4S/c1-5-21(17-11-7-9-13-19(17)25-15(3)23)27-22(6-2)18-12-8-10-14-20(18)26-16(4)24/h5-14,21-22H,1-2H2,3-4H3
InChIKeyBZAQNJWEHUGZMQ-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;(2-ethenylphenyl) acetate
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1-(2-acetyloxyphenyl)ethyl prop-2-enoate
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[2-(fluorodisulfanyl)phenyl] acetate
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[2-(1-sulfanylprop-2-ynyl)phenyl] acetate
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(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
[(1R)-1-[(1R)-1-phenylprop-2-enyl]sulfanylprop-2-enyl]benzene
CID 141305061
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
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2-acetyloxybenzoic acid;ethene
CID 67877309
[(1R)-1-naphthalen-1-ylprop-2-enyl] acetate
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[2-(2-fluorophenyl)sulfanylphenyl] acetate
CID 20513500

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate?
The IUPAC name of [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate (CID 70247205) is [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate.
What is the SMILES notation for [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate?
The canonical SMILES for [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate is C=CC(SC(C=C)c1ccccc1OC(C)=O)c1ccccc1OC(C)=O.
What is the InChIKey of [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate?
The InChIKey is BZAQNJWEHUGZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-5-21(17-11-7-9-13-19(17)25-15(3)23)27-22(6-2)18-12-8-10-14-20(18)26-16(4)24/h5-14,21-22H,1-2H2,3-4H3.
What are the key properties of [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate?
[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate has a molecular weight of 382.48 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate is sourced from PubChem (CID 70247205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).