ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate

C15H15F3O3S — CID 102378508

IUPACethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate
SMILESCCOC(=O)C(/C(=C\Sc1ccccc1)C(F)(F)F)=C(\C)O
InChIInChI=1S/C15H15F3O3S/c1-3-21-14(20)13(10(2)19)12(15(16,17)18)9-22-11-7-5-4-6-8-11/h4-9,19H,3H2,1-2H3/b12-9+,13-10+
InChIKeyNDPJCCRFSMBIHO-JOWSBRCASA-N
MW332.34 g/mol
LogP4.62
Rot. Bonds5

About ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate

ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate (PubChem CID 102378508) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate
PubChem CID102378508
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Nameethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate
SMILESCCOC(=O)C(/C(=C\Sc1ccccc1)C(F)(F)F)=C(\C)O
InChIInChI=1S/C15H15F3O3S/c1-3-21-14(20)13(10(2)19)12(15(16,17)18)9-22-11-7-5-4-6-8-11/h4-9,19H,3H2,1-2H3/b12-9+,13-10+
InChIKeyNDPJCCRFSMBIHO-JOWSBRCASA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-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

Related Compounds

6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
(5Z)-5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
CID 102178659
5-(Phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
CID 134854750
methyl (2Z)-2-[(4-fluorophenyl)sulfanylmethylidene]pent-4-enoate
CID 176422621
methyl (2Z)-2-[(2-fluorophenyl)sulfanylmethylidene]pent-4-enoate
CID 176422627
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
ethyl (Z)-4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 59498226
Ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 67544354
ethyl (2E,4E)-5-fluoro-3-methyl-5-phenylsulfanylpenta-2,4-dienoate
CID 142169985
Ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate
CID 10998942
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate (CID 102378508) is ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate is CCOC(=O)C(/C(=C\Sc1ccccc1)C(F)(F)F)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate?
The InChIKey is NDPJCCRFSMBIHO-JOWSBRCASA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-3-21-14(20)13(10(2)19)12(15(16,17)18)9-22-11-7-5-4-6-8-11/h4-9,19H,3H2,1-2H3/b12-9+,13-10+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate has a molecular weight of 332.34 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate is sourced from PubChem (CID 102378508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).