(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid

C18H16O3S — CID 86750592

IUPAC(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid
SMILESCC(=O)SC/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O3S/c1-13(19)22-12-17(18(20)21)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21)/b17-11+
InChIKeyHGCFEOYEYLIJOT-GZTJUZNOSA-N
MW312.39 g/mol
LogP4.10
Rot. Bonds5

About (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid

(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid (PubChem CID 86750592) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid
PubChem CID86750592
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid
SMILESCC(=O)SC/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O3S/c1-13(19)22-12-17(18(20)21)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21)/b17-11+
InChIKeyHGCFEOYEYLIJOT-GZTJUZNOSA-N
XLogP4.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid (CID 86750592) is (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid is CC(=O)SC/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid?
The InChIKey is HGCFEOYEYLIJOT-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H16O3S/c1-13(19)22-12-17(18(20)21)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21)/b17-11+.
What are the key properties of (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid?
(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid is sourced from PubChem (CID 86750592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).