methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate

C12H10F4O2S — CID 561313

IUPACmethyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F4O2S/c1-18-11(17)9(12(14,15)16)10(13)19-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyPBTCHYXWTMZPQU-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.84
Rot. Bonds4

About methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate

methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 561313) has the molecular formula C12H10F4O2S and a molecular weight of 294.27 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID561313
Molecular FormulaC12H10F4O2S
Molecular Weight294.27 g/mol
Exact Mass294.03
IUPAC Namemethyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F4O2S/c1-18-11(17)9(12(14,15)16)10(13)19-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyPBTCHYXWTMZPQU-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)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 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 561313) is methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C(F)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PBTCHYXWTMZPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2S/c1-18-11(17)9(12(14,15)16)10(13)19-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 294.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).