[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate

C17H16O3S — CID 54431072

IUPAC[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate
SMILESCOc1ccc(C=CSc2ccccc2OC(C)=O)cc1
InChIInChI=1S/C17H16O3S/c1-13(18)20-16-5-3-4-6-17(16)21-12-11-14-7-9-15(19-2)10-8-14/h3-12H,1-2H3
InChIKeyWHNIMGGQNYXYOY-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.38
Rot. Bonds5

About [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate

[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate (PubChem CID 54431072) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate
PubChem CID54431072
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate
SMILESCOc1ccc(C=CSc2ccccc2OC(C)=O)cc1
InChIInChI=1S/C17H16O3S/c1-13(18)20-16-5-3-4-6-17(16)21-12-11-14-7-9-15(19-2)10-8-14/h3-12H,1-2H3
InChIKeyWHNIMGGQNYXYOY-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.38
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

[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973
[4-[(Z)-2-[2-(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 5364272
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate (CID 54431072) is [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate is COc1ccc(C=CSc2ccccc2OC(C)=O)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate?
The InChIKey is WHNIMGGQNYXYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-13(18)20-16-5-3-4-6-17(16)21-12-11-14-7-9-15(19-2)10-8-14/h3-12H,1-2H3.
What are the key properties of [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate?
[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate has a molecular weight of 300.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate is sourced from PubChem (CID 54431072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).