[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate

C9H17NO10S3 — CID 163124622

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
SMILESCS(=O)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H17NO10S3/c1-22(15)3-5(10-20-23(16,17)18)21-9-8(14)7(13)6(12)4(2-11)19-9/h4,6-9,11-14H,2-3H2,1H3,(H,16,17,18)
InChIKeyCUNSBMOUFHIPGQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP-2.97
Rot. Bonds6

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate (PubChem CID 163124622) has the molecular formula C9H17NO10S3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
PubChem CID163124622
Molecular FormulaC9H17NO10S3
Molecular Weight395.43 g/mol
Exact Mass395.00
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
SMILESCS(=O)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H17NO10S3/c1-22(15)3-5(10-20-23(16,17)18)21-9-8(14)7(13)6(12)4(2-11)19-9/h4,6-9,11-14H,2-3H2,1H3,(H,16,17,18)
InChIKeyCUNSBMOUFHIPGQ-UHFFFAOYSA-N
XLogP-2.97
TPSA183.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 656557
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[(R)-methylsulfinyl]-N-sulfooxypentanimidothioate
CID 125125753
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfinyl-N-sulfooxyheptanimidothioate
CID 157010192
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate
CID 163193142
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate
CID 20843370
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-methyl-N-sulfooxybut-3-enimidothioate
CID 53244581
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate
CID 75988647
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
CID 154496672
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 154572763
[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,3S)-3-methyl-N-sulfooxypentanimidothioate
CID 163039800
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methyl-N-sulfooxyhexanimidothioate
CID 163084735

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate (CID 163124622) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate is CS(=O)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate?
The InChIKey is CUNSBMOUFHIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO10S3/c1-22(15)3-5(10-20-23(16,17)18)21-9-8(14)7(13)6(12)4(2-11)19-9/h4,6-9,11-14H,2-3H2,1H3,(H,16,17,18).
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate has a molecular weight of 395.43 g/mol, XLogP of -2.97, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate is sourced from PubChem (CID 163124622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).