methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate

C16H13FO2S — CID 11312263

IUPACmethyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(\Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FO2S/c1-19-16(18)11-15(12-7-9-13(17)10-8-12)20-14-5-3-2-4-6-14/h2-11H,1H3/b15-11-
InChIKeyOGOPTIORWSDAJW-PTNGSMBKSA-N
MW288.34 g/mol
LogP4.13
Rot. Bonds4

About methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate

methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate (PubChem CID 11312263) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate
PubChem CID11312263
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Namemethyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(\Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FO2S/c1-19-16(18)11-15(12-7-9-13(17)10-8-12)20-14-5-3-2-4-6-14/h2-11H,1H3/b15-11-
InChIKeyOGOPTIORWSDAJW-PTNGSMBKSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
CID 14638683
methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
CID 24977730
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 121001695
methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 131865724
methyl phenylsulfanylformate
CID 10241190
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
methyl 3-methyl-4-phenylsulfanylbut-2-enoate
CID 71404233
methyl (E)-3-phenylbut-2-enoate
CID 5354835
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
[(Z)-1-(dimethylamino)-3-phenyl-3-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 102417247

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate (CID 11312263) is methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate is COC(=O)/C=C(\Sc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate?
The InChIKey is OGOPTIORWSDAJW-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-19-16(18)11-15(12-7-9-13(17)10-8-12)20-14-5-3-2-4-6-14/h2-11H,1H3/b15-11-.
What are the key properties of methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate?
methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 11312263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).