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

C14H19NO7S — CID 10405281

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate
SMILESCOc1ccccc1/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO7S/c1-21-8-5-3-2-4-7(8)13(15-20)23-14-12(19)11(18)10(17)9(6-16)22-14/h2-5,9-12,14,16-20H,6H2,1H3/b15-13-/t9-,10-,11+,12-,14+/m1/s1
InChIKeyISUHMPJCDUZGFK-GGGJPHKHSA-N
MW345.37 g/mol
LogP-0.64
Rot. Bonds4

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate (PubChem CID 10405281) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate
PubChem CID10405281
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate
SMILESCOc1ccccc1/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO7S/c1-21-8-5-3-2-4-7(8)13(15-20)23-14-12(19)11(18)10(17)9(6-16)22-14/h2-5,9-12,14,16-20H,6H2,1H3/b15-13-/t9-,10-,11+,12-,14+/m1/s1
InChIKeyISUHMPJCDUZGFK-GGGJPHKHSA-N
XLogP-0.64
TPSA131.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate
CID 45269885
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate
CID 15001151
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2-methoxyphenyl)methyl]oxane-3,4,5-triol
CID 25183839
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate
CID 172953011
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(2-methoxyphenyl)propyl]oxane-3,4,5-triol
CID 141165758
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate
CID 23706226

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate (CID 10405281) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate is COc1ccccc1/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate?
The InChIKey is ISUHMPJCDUZGFK-GGGJPHKHSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-21-8-5-3-2-4-7(8)13(15-20)23-14-12(19)11(18)10(17)9(6-16)22-14/h2-5,9-12,14,16-20H,6H2,1H3/b15-13-/t9-,10-,11+,12-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate has a molecular weight of 345.37 g/mol, XLogP of -0.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 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] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate is sourced from PubChem (CID 10405281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).