methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate

C16H14O3S — CID 131715853

IUPACmethyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
SMILESCOC(=O)C(=CO)Sc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H14O3S/c1-19-16(18)15(11-17)20-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,17H,1H3
InChIKeyQIQCANMEUGRUTA-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.02
Rot. Bonds4

About methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate

methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate (PubChem CID 131715853) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
PubChem CID131715853
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Namemethyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
SMILESCOC(=O)C(=CO)Sc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H14O3S/c1-19-16(18)15(11-17)20-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,17H,1H3
InChIKeyQIQCANMEUGRUTA-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate (CID 131715853) is methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate is COC(=O)C(=CO)Sc1cccc(-c2ccccc2)c1.
What is the InChIKey of methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate?
The InChIKey is QIQCANMEUGRUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-19-16(18)15(11-17)20-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,17H,1H3.
What are the key properties of methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate?
methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate has a molecular weight of 286.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 131715853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).