(E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid

C18H16O3S — CID 155718826

IUPAC(E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid
SMILESC=C(S/C=C(\C)C(=O)O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C18H16O3S/c1-13(18(19)20)12-22-14(2)16-10-6-7-11-17(16)21-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H,19,20)/b13-12+
InChIKeyKWELYKDHINDKOU-OUKQBFOZSA-N
MW312.39 g/mol
LogP5.17
Rot. Bonds6

About (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid

(E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid (PubChem CID 155718826) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid
PubChem CID155718826
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid
SMILESC=C(S/C=C(\C)C(=O)O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C18H16O3S/c1-13(18(19)20)12-22-14(2)16-10-6-7-11-17(16)21-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H,19,20)/b13-12+
InChIKeyKWELYKDHINDKOU-OUKQBFOZSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid (CID 155718826) is (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid is C=C(S/C=C(\C)C(=O)O)c1ccccc1Oc1ccccc1.
What is the InChIKey of (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid?
The InChIKey is KWELYKDHINDKOU-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H16O3S/c1-13(18(19)20)12-22-14(2)16-10-6-7-11-17(16)21-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H,19,20)/b13-12+.
What are the key properties of (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid?
(E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[1-(2-phenoxyphenyl)ethenylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 155718826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).