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

C15H17F3N2O3S — CID 42227973

IUPACethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2cccc(C)c2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-6-4-5-8(2)7-9)19-13(24)20-14(10,22)15(16,17)18/h4-7,10-11,22H,3H2,1-2H3,(H2,19,20,24)/t10-,11-,14-/m0/s1
InChIKeyNYBXAAGEGZOEGZ-MJVIPROJSA-N
MW362.37 g/mol
LogP1.94
Rot. Bonds3

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

ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 42227973) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID42227973
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Nameethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2cccc(C)c2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-6-4-5-8(2)7-9)19-13(24)20-14(10,22)15(16,17)18/h4-7,10-11,22H,3H2,1-2H3,(H2,19,20,24)/t10-,11-,14-/m0/s1
InChIKeyNYBXAAGEGZOEGZ-MJVIPROJSA-N
XLogP1.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 42227973) is ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2cccc(C)c2)NC(=S)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is NYBXAAGEGZOEGZ-MJVIPROJSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-6-4-5-8(2)7-9)19-13(24)20-14(10,22)15(16,17)18/h4-7,10-11,22H,3H2,1-2H3,(H2,19,20,24)/t10-,11-,14-/m0/s1.
What are the key properties of ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 362.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 42227973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).