sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate

C12H23NO9S2 — CID 163142170

IUPACsulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate
SMILESCCC(C)C/N=C(\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H23NO9S2/c1-3-6(2)4-13-12(22-24(18,19)20)23-11-10(17)9(16)8(15)7(5-14)21-11/h6-11,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-12+
InChIKeyKEOFZEINZJWJPM-OUKQBFOZSA-N
MW389.45 g/mol
LogP-1.26
Rot. Bonds6

About sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate

sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate (PubChem CID 163142170) has the molecular formula C12H23NO9S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate.

Molecular Properties

Compound Namesulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate
PubChem CID163142170
Molecular FormulaC12H23NO9S2
Molecular Weight389.45 g/mol
Exact Mass389.08
IUPAC Namesulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate
SMILESCCC(C)C/N=C(\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H23NO9S2/c1-3-6(2)4-13-12(22-24(18,19)20)23-11-10(17)9(16)8(15)7(5-14)21-11/h6-11,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-12+
InChIKeyKEOFZEINZJWJPM-OUKQBFOZSA-N
XLogP-1.26
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 5-1.26
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': '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] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate
CID 163039800
[(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] (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
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
CID 154496672
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methyl-N-sulfooxyhexanimidothioate
CID 163084735
[(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
N-[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]sulfamate
CID 102172748
[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)-2-ethyl-N-hydroxybutanimidothioate
CID 172921724
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate
CID 5486194

Frequently Asked Questions

What is the IUPAC name of sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate?
The IUPAC name of sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate (CID 163142170) is sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate.
What is the SMILES notation for sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate?
The canonical SMILES for sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate is CCC(C)C/N=C(\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate?
The InChIKey is KEOFZEINZJWJPM-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H23NO9S2/c1-3-6(2)4-13-12(22-24(18,19)20)23-11-10(17)9(16)8(15)7(5-14)21-11/h6-11,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-12+.
What are the key properties of sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate?
sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate has a molecular weight of 389.45 g/mol, XLogP of -1.26, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo N-(2-methylbutyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethanimidate is sourced from PubChem (CID 163142170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).