1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid

C10H17NO8S2 — CID 163178789

IUPAC1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid
SMILESC=CCC(=NS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H17NO8S2/c1-2-3-6(11-21(16,17)18)20-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)
InChIKeyYHOBVOQYONIVDM-UHFFFAOYSA-N
MW343.38 g/mol
LogP-1.70
Rot. Bonds5

About 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid

1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid (PubChem CID 163178789) has the molecular formula C10H17NO8S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid.

Molecular Properties

Compound Name1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid
PubChem CID163178789
Molecular FormulaC10H17NO8S2
Molecular Weight343.38 g/mol
Exact Mass343.04
IUPAC Name1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid
SMILESC=CCC(=NS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H17NO8S2/c1-2-3-6(11-21(16,17)18)20-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)
InChIKeyYHOBVOQYONIVDM-UHFFFAOYSA-N
XLogP-1.70
TPSA156.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
CID 162866116
[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]sulfamic acid
CID 139031154
[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
CID 162869969
4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate
CID 101243556
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate
CID 5486194
CID 131851252
CID 131851252
[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate
CID 172981294
[(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
CID 157010148
[(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
[(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)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid?
The IUPAC name of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid (CID 163178789) is 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid.
What is the SMILES notation for 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid?
The canonical SMILES for 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid is C=CCC(=NS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid?
The InChIKey is YHOBVOQYONIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO8S2/c1-2-3-6(11-21(16,17)18)20-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18).
What are the key properties of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid?
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid has a molecular weight of 343.38 g/mol, XLogP of -1.70, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylidenesulfamic acid is sourced from PubChem (CID 163178789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).