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

C14H25NO9S2 — CID 53244525

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate
SMILESCCCCC/C=C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h6-7,9,11-14,16-19H,2-5,8H2,1H3,(H,20,21,22)/b7-6+,15-10-/t9-,11-,12+,13-,14+/m1/s1
InChIKeyCEWOHRKUSCUQAZ-GGWWBTHGSA-N
MW415.49 g/mol
LogP-0.21
Rot. Bonds9

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate (PubChem CID 53244525) has the molecular formula C14H25NO9S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate
PubChem CID53244525
Molecular FormulaC14H25NO9S2
Molecular Weight415.49 g/mol
Exact Mass415.10
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate
SMILESCCCCC/C=C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h6-7,9,11-14,16-19H,2-5,8H2,1H3,(H,20,21,22)/b7-6+,15-10-/t9-,11-,12+,13-,14+/m1/s1
InChIKeyCEWOHRKUSCUQAZ-GGWWBTHGSA-N
XLogP-0.21
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyhex-2-enimidothioate
CID 53244709
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyheptanimidothioate
CID 162825040
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate
CID 20843370
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
CID 154496672
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate
CID 172917457
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-2-methyl-N-sulfooxypropanimidothioate
CID 46173884
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate
CID 163039800
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
CID 656545
[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylideneamino] sulfate
CID 20843365
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
CID 163124622
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-methyl-N-sulfooxybut-3-enimidothioate
CID 53244581

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate (CID 53244525) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate is CCCCC/C=C/C(=N/OS(=O)(=O)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] (E,1Z)-N-sulfooxyoct-2-enimidothioate?
The InChIKey is CEWOHRKUSCUQAZ-GGWWBTHGSA-N. The full InChI is InChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h6-7,9,11-14,16-19H,2-5,8H2,1H3,(H,20,21,22)/b7-6+,15-10-/t9-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-N-sulfooxyoct-2-enimidothioate has a molecular weight of 415.49 g/mol, XLogP of -0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 10 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] (E,1Z)-N-sulfooxyoct-2-enimidothioate is sourced from PubChem (CID 53244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).