methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

C12H11F3O2S — CID 138974370

IUPACmethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CSC(F)(F)F
InChIInChI=1S/C12H11F3O2S/c1-17-11(16)10(8-18-12(13,14)15)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7+
InChIKeyJGUKSEZAJGFYNV-JXMROGBWSA-N
MW276.28 g/mol
LogP3.50
Rot. Bonds4

About methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (PubChem CID 138974370) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
PubChem CID138974370
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Namemethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CSC(F)(F)F
InChIInChI=1S/C12H11F3O2S/c1-17-11(16)10(8-18-12(13,14)15)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7+
InChIKeyJGUKSEZAJGFYNV-JXMROGBWSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (CID 138974370) is methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1)CSC(F)(F)F.
What is the InChIKey of methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The InChIKey is JGUKSEZAJGFYNV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-17-11(16)10(8-18-12(13,14)15)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7+.
What are the key properties of methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate has a molecular weight of 276.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 138974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).