2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol

C8H17NO5S — CID 123186070

IUPAC2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol
SMILESOCC1C(O)C(O)C(O)CN1CCOS
InChIInChI=1S/C8H17NO5S/c10-4-5-7(12)8(13)6(11)3-9(5)1-2-14-15/h5-8,10-13,15H,1-4H2
InChIKeyODWFFLCBULFWRB-UHFFFAOYSA-N
MW239.29 g/mol
LogP-2.39
Rot. Bonds4

About 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol

2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol (PubChem CID 123186070) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol
PubChem CID123186070
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol
SMILESOCC1C(O)C(O)C(O)CN1CCOS
InChIInChI=1S/C8H17NO5S/c10-4-5-7(12)8(13)6(11)3-9(5)1-2-14-15/h5-8,10-13,15H,1-4H2
InChIKeyODWFFLCBULFWRB-UHFFFAOYSA-N
XLogP-2.39
TPSA93.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-(2-ethoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137484008
(2S,3S,4S,5S)-2-(hydroxymethyl)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2S,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-3,4,5-triol
CID 174159889
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-3,4,5-triol
CID 169082941
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686
(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10464837

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol (CID 123186070) is 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol is OCC1C(O)C(O)C(O)CN1CCOS.
What is the InChIKey of 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol?
The InChIKey is ODWFFLCBULFWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c10-4-5-7(12)8(13)6(11)3-9(5)1-2-14-15/h5-8,10-13,15H,1-4H2.
What are the key properties of 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol?
2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol has a molecular weight of 239.29 g/mol, XLogP of -2.39, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 123186070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).