ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C15H17F3N2O3S — CID 25444869

IUPACethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N(C)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-7-5-4-6-8-9)19-13(24)20(2)14(10,22)15(16,17)18/h4-8,10-11,22H,3H2,1-2H3,(H,19,24)/t10-,11+,14-/m0/s1
InChIKeyXHFUEAPNRAWBBO-WDMOLILDSA-N
MW362.37 g/mol
LogP1.98
Rot. Bonds3

About ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 25444869) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID25444869
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Nameethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N(C)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-7-5-4-6-8-9)19-13(24)20(2)14(10,22)15(16,17)18/h4-8,10-11,22H,3H2,1-2H3,(H,19,24)/t10-,11+,14-/m0/s1
InChIKeyXHFUEAPNRAWBBO-WDMOLILDSA-N
XLogP1.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5S,6S)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227920
ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7160955
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1189262
ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123599
ethyl (4R,5R,6S)-4-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 98203779
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227973
ethyl (4S,5R,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42108411
ethyl (4R,5S,6S)-6-(3-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7161010
(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 40939415
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 25444869) is ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N(C)[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is XHFUEAPNRAWBBO-WDMOLILDSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-7-5-4-6-8-9)19-13(24)20(2)14(10,22)15(16,17)18/h4-8,10-11,22H,3H2,1-2H3,(H,19,24)/t10-,11+,14-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 362.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 25444869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).