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

C12H13FO2S — CID 131865724

IUPACmethyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
SMILESCCC(=CC(=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
InChIKeyJFSOIHZIEMTHFK-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.38
Rot. Bonds4

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

methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate (PubChem CID 131865724) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
PubChem CID131865724
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Namemethyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
SMILESCCC(=CC(=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
InChIKeyJFSOIHZIEMTHFK-UHFFFAOYSA-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'}

Analyze methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate (CID 131865724) is methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate is CCC(=CC(=O)OC)Sc1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate?
The InChIKey is JFSOIHZIEMTHFK-UHFFFAOYSA-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.
What are the key properties of methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate?
methyl 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 3-(4-fluorophenyl)sulfanylpent-2-enoate is sourced from PubChem (CID 131865724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).