methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate

C16H20FN4O2S2+ — CID 9233220

IUPACmethyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3F)n(C)c2=S)CCS1
InChIInChI=1S/C16H19FN4O2S2/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)24)10-20-7-8-25-13(9-20)15(22)23-2/h3-6,13H,7-10H2,1-2H3/p+1/t13-/m1/s1
InChIKeyGRIPYUCGEVUQLS-CYBMUJFWSA-O
MW383.49 g/mol
LogP0.89
Rot. Bonds4

About methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233220) has the molecular formula C16H20FN4O2S2+ and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233220
Molecular FormulaC16H20FN4O2S2+
Molecular Weight383.49 g/mol
Exact Mass383.10
IUPAC Namemethyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3F)n(C)c2=S)CCS1
InChIInChI=1S/C16H19FN4O2S2/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)24)10-20-7-8-25-13(9-20)15(22)23-2/h3-6,13H,7-10H2,1-2H3/p+1/t13-/m1/s1
InChIKeyGRIPYUCGEVUQLS-CYBMUJFWSA-O
XLogP0.89
TPSA53.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233220) is methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3F)n(C)c2=S)CCS1.
What is the InChIKey of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is GRIPYUCGEVUQLS-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H19FN4O2S2/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)24)10-20-7-8-25-13(9-20)15(22)23-2/h3-6,13H,7-10H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).