[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate

C16H23NO6S — CID 15001151

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate
SMILESCc1cc(C)c(/C(=N\O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIInChI=1S/C16H23NO6S/c1-7-4-8(2)11(9(3)5-7)15(17-22)24-16-14(21)13(20)12(19)10(6-18)23-16/h4-5,10,12-14,16,18-22H,6H2,1-3H3/b17-15+/t10-,12-,13+,14-,16+/m1/s1
InChIKeyIEWYWNYHAZFVNH-UDDCBDBSSA-N
MW357.43 g/mol
LogP0.28
Rot. Bonds3

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate (PubChem CID 15001151) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate
PubChem CID15001151
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate
SMILESCc1cc(C)c(/C(=N\O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIInChI=1S/C16H23NO6S/c1-7-4-8(2)11(9(3)5-7)15(17-22)24-16-14(21)13(20)12(19)10(6-18)23-16/h4-5,10,12-14,16,18-22H,6H2,1-3H3/b17-15+/t10-,12-,13+,14-,16+/m1/s1
InChIKeyIEWYWNYHAZFVNH-UDDCBDBSSA-N
XLogP0.28
TPSA122.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate (CID 15001151) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate is Cc1cc(C)c(/C(=N\O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate?
The InChIKey is IEWYWNYHAZFVNH-UDDCBDBSSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-7-4-8(2)11(9(3)5-7)15(17-22)24-16-14(21)13(20)12(19)10(6-18)23-16/h4-5,10,12-14,16,18-22H,6H2,1-3H3/b17-15+/t10-,12-,13+,14-,16+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate has a molecular weight of 357.43 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate is sourced from PubChem (CID 15001151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).