methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

C13H13F3O3S — CID 138974440

IUPACmethyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CSC(F)(F)F
InChIInChI=1S/C13H13F3O3S/c1-18-11-5-3-9(4-6-11)7-10(12(17)19-2)8-20-13(14,15)16/h3-7H,8H2,1-2H3/b10-7+
InChIKeyOAIBHZDZUJLDSH-JXMROGBWSA-N
MW306.31 g/mol
LogP3.50
Rot. Bonds5

About methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (PubChem CID 138974440) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
PubChem CID138974440
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Namemethyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CSC(F)(F)F
InChIInChI=1S/C13H13F3O3S/c1-18-11-5-3-9(4-6-11)7-10(12(17)19-2)8-20-13(14,15)16/h3-7H,8H2,1-2H3/b10-7+
InChIKeyOAIBHZDZUJLDSH-JXMROGBWSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 90670342
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102231690
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate
CID 90670340
methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate
CID 132510965
methyl 3-(4-methoxyphenyl)-2-(2-oxoethoxy)prop-2-enoate
CID 141015073
(3E,5Z)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 15352566
(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 10689320

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (CID 138974440) is methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(OC)cc1)CSC(F)(F)F.
What is the InChIKey of methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The InChIKey is OAIBHZDZUJLDSH-JXMROGBWSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-18-11-5-3-9(4-6-11)7-10(12(17)19-2)8-20-13(14,15)16/h3-7H,8H2,1-2H3/b10-7+.
What are the key properties of methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate has a molecular weight of 306.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 138974440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).