ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate

C6H7F3O3S — CID 123697516

IUPACethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
SMILESCCOC(=O)C(=S)C(O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-12-5(11)3(13)4(10)6(7,8)9/h4,10H,2H2,1H3
InChIKeyOVWFJLGLZLIECA-UHFFFAOYSA-N
MW216.18 g/mol
LogP0.84
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate

ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate (PubChem CID 123697516) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
PubChem CID123697516
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
SMILESCCOC(=O)C(=S)C(O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-12-5(11)3(13)4(10)6(7,8)9/h4,10H,2H2,1H3
InChIKeyOVWFJLGLZLIECA-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
ethyl 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
ethyl 2,3-difluorobut-2-enoate
CID 73190120
CID 159370772
CID 159370772
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate
CID 102722829
diethyl oxalate;ethyl acetate
CID 160900883
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate (CID 123697516) is ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate is CCOC(=O)C(=S)C(O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate?
The InChIKey is OVWFJLGLZLIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-2-12-5(11)3(13)4(10)6(7,8)9/h4,10H,2H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate has a molecular weight of 216.18 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate is sourced from PubChem (CID 123697516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).