methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate

C11H7Cl2F3O2S — CID 122232586

IUPACmethyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)SC(F)(F)F
InChIInChI=1S/C11H7Cl2F3O2S/c1-18-10(17)9(19-11(14,15)16)4-6-2-3-7(12)5-8(6)13/h2-5H,1H3/b9-4-
InChIKeyAVKUCIULXKYKIJ-WTKPLQERSA-N
MW331.14 g/mol
LogP4.76
Rot. Bonds3

About methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate

methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate (PubChem CID 122232586) has the molecular formula C11H7Cl2F3O2S and a molecular weight of 331.14 g/mol. Its IUPAC name is methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate
PubChem CID122232586
Molecular FormulaC11H7Cl2F3O2S
Molecular Weight331.14 g/mol
Exact Mass329.95
IUPAC Namemethyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)SC(F)(F)F
InChIInChI=1S/C11H7Cl2F3O2S/c1-18-10(17)9(19-11(14,15)16)4-6-2-3-7(12)5-8(6)13/h2-5H,1H3/b9-4-
InChIKeyAVKUCIULXKYKIJ-WTKPLQERSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-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 (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate (CID 122232586) is methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(Cl)cc1Cl)SC(F)(F)F.
What is the InChIKey of methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate?
The InChIKey is AVKUCIULXKYKIJ-WTKPLQERSA-N. The full InChI is InChI=1S/C11H7Cl2F3O2S/c1-18-10(17)9(19-11(14,15)16)4-6-2-3-7(12)5-8(6)13/h2-5H,1H3/b9-4-.
What are the key properties of methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate?
methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate has a molecular weight of 331.14 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 122232586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).