(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C18H16O3S — CID 7741057

IUPAC(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H16O3S/c1-13(19)15-6-8-16(9-7-15)21-18(20)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3/b12-5+
InChIKeyFQHUWPRYPCFNDE-LFYBBSHMSA-N
MW312.39 g/mol
LogP4.23
Rot. Bonds5

About (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7741057) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7741057
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H16O3S/c1-13(19)15-6-8-16(9-7-15)21-18(20)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3/b12-5+
InChIKeyFQHUWPRYPCFNDE-LFYBBSHMSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7741057) is (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is FQHUWPRYPCFNDE-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H16O3S/c1-13(19)15-6-8-16(9-7-15)21-18(20)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3/b12-5+.
What are the key properties of (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 312.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7741057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).