ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate

C7H9F3O2S — CID 88999258

IUPACethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\S)CC(F)(F)F
InChIInChI=1S/C7H9F3O2S/c1-2-12-6(11)5(4-13)3-7(8,9)10/h4,13H,2-3H2,1H3/b5-4-
InChIKeySAJWQVDJENNZIF-PLNGDYQASA-N
MW214.21 g/mol
LogP2.32
Rot. Bonds3

About ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate

ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate (PubChem CID 88999258) has the molecular formula C7H9F3O2S and a molecular weight of 214.21 g/mol. Its IUPAC name is ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
PubChem CID88999258
Molecular FormulaC7H9F3O2S
Molecular Weight214.21 g/mol
Exact Mass214.03
IUPAC Nameethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\S)CC(F)(F)F
InChIInChI=1S/C7H9F3O2S/c1-2-12-6(11)5(4-13)3-7(8,9)10/h4,13H,2-3H2,1H3/b5-4-
InChIKeySAJWQVDJENNZIF-PLNGDYQASA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
CID 172820784
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 2-methoxybut-2-enoate
CID 141457807
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium
CID 177070727

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate?
The IUPAC name of ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate (CID 88999258) is ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate.
What is the SMILES notation for ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate?
The canonical SMILES for ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate is CCOC(=O)/C(=C\S)CC(F)(F)F.
What is the InChIKey of ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate?
The InChIKey is SAJWQVDJENNZIF-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9F3O2S/c1-2-12-6(11)5(4-13)3-7(8,9)10/h4,13H,2-3H2,1H3/b5-4-.
What are the key properties of ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate?
ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate has a molecular weight of 214.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate is sourced from PubChem (CID 88999258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).