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

C12H13FO2S — CID 121001695

IUPACmethyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
SMILESCC/C(=C\C(=O)OC)Sc1ccc(F)cc1
InChIInChI=1S/C12H13FO2S/c1-3-10(8-12(14)15-2)16-11-6-4-9(13)5-7-11/h4-8H,3H2,1-2H3/b10-8+
InChIKeyJFSOIHZIEMTHFK-CSKARUKUSA-N
MW240.30 g/mol
LogP3.38
Rot. Bonds4

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

methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate (PubChem CID 121001695) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
PubChem CID121001695
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Namemethyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
SMILESCC/C(=C\C(=O)OC)Sc1ccc(F)cc1
InChIInChI=1S/C12H13FO2S/c1-3-10(8-12(14)15-2)16-11-6-4-9(13)5-7-11/h4-8H,3H2,1-2H3/b10-8+
InChIKeyJFSOIHZIEMTHFK-CSKARUKUSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.38
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 3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 131865724
methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate
CID 11312263
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate
CID 16648095
methyl (E)-5-[4-(4-fluorophenyl)phenyl]-3-methylpent-2-enoate
CID 82543606
methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
CID 24977730
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
CID 80572631
methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
CID 71411000
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate
CID 68768999

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate?
The IUPAC name of methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate (CID 121001695) is methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate?
The canonical SMILES for methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate is CC/C(=C\C(=O)OC)Sc1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate?
The InChIKey is JFSOIHZIEMTHFK-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-3-10(8-12(14)15-2)16-11-6-4-9(13)5-7-11/h4-8H,3H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate?
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 3.38, 4 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)sulfanylpent-2-enoate is sourced from PubChem (CID 121001695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).