methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate

C11H11FO2S — CID 121224086

IUPACmethyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate
SMILESCOC(=O)/C=C(\C)Sc1ccc(F)cc1
InChIInChI=1S/C11H11FO2S/c1-8(7-11(13)14-2)15-10-5-3-9(12)4-6-10/h3-7H,1-2H3/b8-7+
InChIKeyFMHIAGYMERZJLV-BQYQJAHWSA-N
MW226.27 g/mol
LogP2.99
Rot. Bonds3

About methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate

methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate (PubChem CID 121224086) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate
PubChem CID121224086
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Namemethyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate
SMILESCOC(=O)/C=C(\C)Sc1ccc(F)cc1
InChIInChI=1S/C11H11FO2S/c1-8(7-11(13)14-2)15-10-5-3-9(12)4-6-10/h3-7H,1-2H3/b8-7+
InChIKeyFMHIAGYMERZJLV-BQYQJAHWSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.99
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

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2-Propenoic acid, 2-(phenylthio)ethyl ester
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Methyl 3-(phenylthio)propionate
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Acrylic acid, 3-(phenylthio)-, ethyl ester
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CID 341958
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CID 61302731
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
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CID 271497

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate?
The IUPAC name of methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate (CID 121224086) is methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate is COC(=O)/C=C(\C)Sc1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate?
The InChIKey is FMHIAGYMERZJLV-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-8(7-11(13)14-2)15-10-5-3-9(12)4-6-10/h3-7H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate?
methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate is sourced from PubChem (CID 121224086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).