methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate

C12H11F3O2S — CID 102281937

IUPACmethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
SMILESCOC(=O)/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C12H11F3O2S/c1-8-3-5-9(6-4-8)18-10(11(16)17-2)7-12(13,14)15/h3-7H,1-2H3/b10-7+
InChIKeyJZDQUZDZSFFXNH-JXMROGBWSA-N
MW276.28 g/mol
LogP3.71
Rot. Bonds3

About methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate

methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate (PubChem CID 102281937) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
PubChem CID102281937
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Namemethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
SMILESCOC(=O)/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C12H11F3O2S/c1-8-3-5-9(6-4-8)18-10(11(16)17-2)7-12(13,14)15/h3-7H,1-2H3/b10-7+
InChIKeyJZDQUZDZSFFXNH-JXMROGBWSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-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 (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
The IUPAC name of methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate (CID 102281937) is methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate is COC(=O)/C(=C\C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
The InChIKey is JZDQUZDZSFFXNH-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-8-3-5-9(6-4-8)18-10(11(16)17-2)7-12(13,14)15/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate has a molecular weight of 276.28 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate is sourced from PubChem (CID 102281937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).