carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C8H19NO6S2 — CID 158653369

IUPACcarbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(S)S
InChIInChI=1S/C7H17NO5.CH2OS2/c1-8-2-4(10)6(12)7(13)5(11)3-9;2-1(3)4/h4-13H,2-3H2,1H3;(H2,2,3,4)/t4-,5+,6+,7+;/m0./s1
InChIKeyIBVBZQOMNDGPIQ-LJTMIZJLSA-N
MW289.38 g/mol
LogP-2.39
Rot. Bonds6

About carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 158653369) has the molecular formula C8H19NO6S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namecarbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID158653369
Molecular FormulaC8H19NO6S2
Molecular Weight289.38 g/mol
Exact Mass289.07
IUPAC Namecarbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(S)S
InChIInChI=1S/C7H17NO5.CH2OS2/c1-8-2-4(10)6(12)7(13)5(11)3-9;2-1(3)4/h4-13H,2-3H2,1H3;(H2,2,3,4)/t4-,5+,6+,7+;/m0./s1
InChIKeyIBVBZQOMNDGPIQ-LJTMIZJLSA-N
XLogP-2.39
TPSA130.25 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 5-2.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 87714012
iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
CID 173160651
(2R,3S,4R,5R)-4-methyl-6-(methylamino)hexane-1,2,3,5-tetrol
CID 159142928
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
CID 173253240
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione
CID 142663246

Frequently Asked Questions

What is the IUPAC name of carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 158653369) is carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(S)S.
What is the InChIKey of carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is IBVBZQOMNDGPIQ-LJTMIZJLSA-N. The full InChI is InChI=1S/C7H17NO5.CH2OS2/c1-8-2-4(10)6(12)7(13)5(11)3-9;2-1(3)4/h4-13H,2-3H2,1H3;(H2,2,3,4)/t4-,5+,6+,7+;/m0./s1.
What are the key properties of carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 289.38 g/mol, XLogP of -2.39, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 158653369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).