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

C16H18FN3O2S — CID 167321365

IUPACS-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
SMILESC[C@H](c1ccccc1)n1nnc(F)c1C(=O)SCC1(C)COC1
InChIInChI=1S/C16H18FN3O2S/c1-11(12-6-4-3-5-7-12)20-13(14(17)18-19-20)15(21)23-10-16(2)8-22-9-16/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyPYQJZHNQDRNJGV-LLVKDONJSA-N
MW335.40 g/mol
LogP2.94
Rot. Bonds5

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

S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate (PubChem CID 167321365) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate.

Molecular Properties

Compound NameS-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
PubChem CID167321365
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameS-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
SMILESC[C@H](c1ccccc1)n1nnc(F)c1C(=O)SCC1(C)COC1
InChIInChI=1S/C16H18FN3O2S/c1-11(12-6-4-3-5-7-12)20-13(14(17)18-19-20)15(21)23-10-16(2)8-22-9-16/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyPYQJZHNQDRNJGV-LLVKDONJSA-N
XLogP2.94
TPSA57.01 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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The IUPAC name of S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate (CID 167321365) is S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate.
What is the SMILES notation for S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The canonical SMILES for S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate is C[C@H](c1ccccc1)n1nnc(F)c1C(=O)SCC1(C)COC1.
What is the InChIKey of S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The InChIKey is PYQJZHNQDRNJGV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-11(12-6-4-3-5-7-12)20-13(14(17)18-19-20)15(21)23-10-16(2)8-22-9-16/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate has a molecular weight of 335.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate is sourced from PubChem (CID 167321365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).