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

C8H15NO9S2 — CID 154496672

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
SMILESC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+/t4-,5-,6-,7+,8+/m0/s1
InChIKeyUBTOEGCOMHAXGV-ANVGURCTSA-N
MW333.34 g/mol
LogP-2.33
Rot. Bonds4

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

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate (PubChem CID 154496672) has the molecular formula C8H15NO9S2 and a molecular weight of 333.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
PubChem CID154496672
Molecular FormulaC8H15NO9S2
Molecular Weight333.34 g/mol
Exact Mass333.02
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
SMILESC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+/t4-,5-,6-,7+,8+/m0/s1
InChIKeyUBTOEGCOMHAXGV-ANVGURCTSA-N
XLogP-2.33
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate (CID 154496672) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate is 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 [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate?
The InChIKey is UBTOEGCOMHAXGV-ANVGURCTSA-N. The full InChI is InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+/t4-,5-,6-,7+,8+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate?
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate has a molecular weight of 333.34 g/mol, XLogP of -2.33, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 154496672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).