methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate

C19H17F3O3S — CID 10809915

IUPACmethyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CSc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3O3S/c1-24-11-15(18(23)25-2)14-8-4-3-7-13(14)12-26-17-10-6-5-9-16(17)19(20,21)22/h3-11H,12H2,1-2H3/b15-11+
InChIKeyVDFATXNSBODHOI-RVDMUPIBSA-N
MW382.40 g/mol
LogP5.16
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate (PubChem CID 10809915) has the molecular formula C19H17F3O3S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate
PubChem CID10809915
Molecular FormulaC19H17F3O3S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Namemethyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CSc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3O3S/c1-24-11-15(18(23)25-2)14-8-4-3-7-13(14)12-26-17-10-6-5-9-16(17)19(20,21)22/h3-11H,12H2,1-2H3/b15-11+
InChIKeyVDFATXNSBODHOI-RVDMUPIBSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate (CID 10809915) is methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CSc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate?
The InChIKey is VDFATXNSBODHOI-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H17F3O3S/c1-24-11-15(18(23)25-2)14-8-4-3-7-13(14)12-26-17-10-6-5-9-16(17)19(20,21)22/h3-11H,12H2,1-2H3/b15-11+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate has a molecular weight of 382.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10809915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).