methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate

C13H12F3NO3S — CID 2740148

IUPACmethyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate
SMILESCOC(=O)CS/C(=C(\C=NO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-20-11(18)8-21-12(13(14,15)16)10(7-17-19)9-5-3-2-4-6-9/h2-7,19H,8H2,1H3/b12-10+,17-7?
InChIKeyBMELLFVHPJUHQX-HYJOMVEBSA-N
MW319.30 g/mol
LogP3.33
Rot. Bonds5

About methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate

methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate (PubChem CID 2740148) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate
PubChem CID2740148
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Namemethyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate
SMILESCOC(=O)CS/C(=C(\C=NO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-20-11(18)8-21-12(13(14,15)16)10(7-17-19)9-5-3-2-4-6-9/h2-7,19H,8H2,1H3/b12-10+,17-7?
InChIKeyBMELLFVHPJUHQX-HYJOMVEBSA-N
XLogP3.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate with MolForge

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Related Compounds

methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium
CID 142226645
methyl (E)-3-phenylpent-3-enoate
CID 10012736
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
CID 172688243
CID 172688243
1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one
CID 123893642
1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one
CID 7392503
[(E)-2-phenylbut-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 53355401
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate
CID 118976184
3-methoxy-2,3-diphenylprop-2-enal
CID 76537180
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate (CID 2740148) is methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate is COC(=O)CS/C(=C(\C=NO)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate?
The InChIKey is BMELLFVHPJUHQX-HYJOMVEBSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-20-11(18)8-21-12(13(14,15)16)10(7-17-19)9-5-3-2-4-6-9/h2-7,19H,8H2,1H3/b12-10+,17-7?.
What are the key properties of methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate?
methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate has a molecular weight of 319.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-1,1,1-trifluoro-4-hydroxyimino-3-phenylbut-2-en-2-yl]sulfanylacetate is sourced from PubChem (CID 2740148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).