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

C17H15F9N2O3S — CID 98203779

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15F9N2O3S/c1-2-31-11(29)9-10(8-6-4-3-5-7-8)27-12(32)28-13(9,30)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-7,9-10,30H,2H2,1H3,(H2,27,28,32)/t9-,10+,13+/m0/s1
InChIKeyWYFGGVSUGAVBJA-OPQQBVKSSA-N
MW498.37 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 98203779) has the molecular formula C17H15F9N2O3S and a molecular weight of 498.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID98203779
Molecular FormulaC17H15F9N2O3S
Molecular Weight498.37 g/mol
Exact Mass498.07
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15F9N2O3S/c1-2-31-11(29)9-10(8-6-4-3-5-7-8)27-12(32)28-13(9,30)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-7,9-10,30H,2H2,1H3,(H2,27,28,32)/t9-,10+,13+/m0/s1
InChIKeyWYFGGVSUGAVBJA-OPQQBVKSSA-N
XLogP3.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
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-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42108411
ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227973
ethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 98203748
ethyl (4R,5S,6S)-6-(3-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7161010
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768
diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
CID 124833306
ethyl (4S,5R,6S)-6-(3-cyanophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 53322139
ethyl (4S,5R,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
ethyl (4S,5R,6R)-4-hydroxy-2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1424989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WYFGGVSUGAVBJA-OPQQBVKSSA-N. The full InChI is InChI=1S/C17H15F9N2O3S/c1-2-31-11(29)9-10(8-6-4-3-5-7-8)27-12(32)28-13(9,30)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-7,9-10,30H,2H2,1H3,(H2,27,28,32)/t9-,10+,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98203779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).