ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate

C13H13F3O2S — CID 101453692

IUPACethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
SMILESCCOC(=O)/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C13H13F3O2S/c1-3-18-12(17)11(8-13(14,15)16)19-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyHXSAWVCIQWCAHN-DHZHZOJOSA-N
MW290.31 g/mol
LogP4.10
Rot. Bonds4

About ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate

ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate (PubChem CID 101453692) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
PubChem CID101453692
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Nameethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
SMILESCCOC(=O)/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C13H13F3O2S/c1-3-18-12(17)11(8-13(14,15)16)19-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyHXSAWVCIQWCAHN-DHZHZOJOSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.10
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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Related Compounds

(2E)-3-{4-[(difluoromethyl)sulfanyl]phenyl}prop-2-enoic acid
CID 5960840
ethyl (2E)-2-cyano-3-[4-(methylthio)phenyl]acrylate
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Ethyl 3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-ynoate
CID 124177921
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
ethyl (E)-4-benzylsulfanylbut-2-enoate
CID 12155113
14738-27-3
CID 271492
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate
CID 10830533
methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
CID 71812511
ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate
CID 138970708
methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974370

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate (CID 101453692) is ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate is CCOC(=O)/C(=C\C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
The InChIKey is HXSAWVCIQWCAHN-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13F3O2S/c1-3-18-12(17)11(8-13(14,15)16)19-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate?
ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate has a molecular weight of 290.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate is sourced from PubChem (CID 101453692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).