S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate

C16H18FN3O2S — CID 167321577

IUPACS-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
SMILESCC(=O)C(C)(C)SC(=O)c1c(F)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H18FN3O2S/c1-10(12-8-6-5-7-9-12)20-13(14(17)18-19-20)15(22)23-16(3,4)11(2)21/h5-10H,1-4H3/t10-/m1/s1
InChIKeyYUPZIOYSDNRWCW-SNVBAGLBSA-N
MW335.40 g/mol
LogP3.27
Rot. Bonds5

About S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate

S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate (PubChem CID 167321577) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate.

Molecular Properties

Compound NameS-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
PubChem CID167321577
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameS-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
SMILESCC(=O)C(C)(C)SC(=O)c1c(F)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H18FN3O2S/c1-10(12-8-6-5-7-9-12)20-13(14(17)18-19-20)15(22)23-16(3,4)11(2)21/h5-10H,1-4H3/t10-/m1/s1
InChIKeyYUPZIOYSDNRWCW-SNVBAGLBSA-N
XLogP3.27
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate with MolForge

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Related Compounds

S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321365
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569
S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155325847
S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321202
(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321550
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
[5-methyl-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206167
[5-(4-fluorophenyl)-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206224

Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The IUPAC name of S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate (CID 167321577) is S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate.
What is the SMILES notation for S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The canonical SMILES for S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate is CC(=O)C(C)(C)SC(=O)c1c(F)nnn1[C@H](C)c1ccccc1.
What is the InChIKey of S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The InChIKey is YUPZIOYSDNRWCW-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-10(12-8-6-5-7-9-12)20-13(14(17)18-19-20)15(22)23-16(3,4)11(2)21/h5-10H,1-4H3/t10-/m1/s1.
What are the key properties of S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate has a molecular weight of 335.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate is sourced from PubChem (CID 167321577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).