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

C14H16N2O6S — CID 45269885

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate
SMILESN#Cc1ccc(/C(=N/O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H16N2O6S/c15-5-7-1-3-8(4-2-7)13(16-21)23-14-12(20)11(19)10(18)9(6-17)22-14/h1-4,9-12,14,17-21H,6H2/b16-13-/t9-,10-,11+,12-,14+/m1/s1
InChIKeyPYEXRSKTCLUMAL-BUOIBSLASA-N
MW340.36 g/mol
LogP-0.77
Rot. Bonds3

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate (PubChem CID 45269885) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate
PubChem CID45269885
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate
SMILESN#Cc1ccc(/C(=N/O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H16N2O6S/c15-5-7-1-3-8(4-2-7)13(16-21)23-14-12(20)11(19)10(18)9(6-17)22-14/h1-4,9-12,14,17-21H,6H2/b16-13-/t9-,10-,11+,12-,14+/m1/s1
InChIKeyPYEXRSKTCLUMAL-BUOIBSLASA-N
XLogP-0.77
TPSA146.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-0.77
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)-N-hydroxy-2-methoxybenzenecarboximidothioate
CID 10405281
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2,4,6-trimethylbenzenecarboximidothioate
CID 15001151
4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200078
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
CID 132563280
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-ethyl-N-hydroxybutanimidothioate
CID 172921724
4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10136445
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200932
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate (CID 45269885) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate is N#Cc1ccc(/C(=N/O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate?
The InChIKey is PYEXRSKTCLUMAL-BUOIBSLASA-N. The full InChI is InChI=1S/C14H16N2O6S/c15-5-7-1-3-8(4-2-7)13(16-21)23-14-12(20)11(19)10(18)9(6-17)22-14/h1-4,9-12,14,17-21H,6H2/b16-13-/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)-4-cyano-N-hydroxybenzenecarboximidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-cyano-N-hydroxybenzenecarboximidothioate has a molecular weight of 340.36 g/mol, XLogP of -0.77, 3 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)-4-cyano-N-hydroxybenzenecarboximidothioate is sourced from PubChem (CID 45269885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).