methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate

C16H13FO2S — CID 139922201

IUPACmethyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(F)c(Sc2ccccc2)c1
InChIInChI=1S/C16H13FO2S/c1-19-16(18)10-8-12-7-9-14(17)15(11-12)20-13-5-3-2-4-6-13/h2-11H,1H3/b10-8-
InChIKeyMCCODRQIPQNFIU-NTMALXAHSA-N
MW288.34 g/mol
LogP4.16
Rot. Bonds4

About methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate

methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate (PubChem CID 139922201) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate
PubChem CID139922201
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Namemethyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(F)c(Sc2ccccc2)c1
InChIInChI=1S/C16H13FO2S/c1-19-16(18)10-8-12-7-9-14(17)15(11-12)20-13-5-3-2-4-6-13/h2-11H,1H3/b10-8-
InChIKeyMCCODRQIPQNFIU-NTMALXAHSA-N
XLogP4.16
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 ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate (CID 139922201) is methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate is COC(=O)/C=C\c1ccc(F)c(Sc2ccccc2)c1.
What is the InChIKey of methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate?
The InChIKey is MCCODRQIPQNFIU-NTMALXAHSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-19-16(18)10-8-12-7-9-14(17)15(11-12)20-13-5-3-2-4-6-13/h2-11H,1H3/b10-8-.
What are the key properties of methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate?
methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 4.16, 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-fluoro-3-phenylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 139922201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).