(2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride

C14H22ClNO3S — CID 57341306

IUPAC(2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@@H](CCSCc2ccccc2)NC[C@H]1O
InChIInChI=1S/C14H21NO3S.ClH/c16-12-8-15-11(13(17)14(12)18)6-7-19-9-10-4-2-1-3-5-10;/h1-5,11-18H,6-9H2;1H/t11-,12-,13+,14+;/m1./s1
InChIKeyWSRBYQNRNPRRBX-JQGWAELESA-N
MW319.85 g/mol
LogP0.79
Rot. Bonds5

About (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride

(2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride (PubChem CID 57341306) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride
PubChem CID57341306
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name(2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@@H](CCSCc2ccccc2)NC[C@H]1O
InChIInChI=1S/C14H21NO3S.ClH/c16-12-8-15-11(13(17)14(12)18)6-7-19-9-10-4-2-1-3-5-10;/h1-5,11-18H,6-9H2;1H/t11-,12-,13+,14+;/m1./s1
InChIKeyWSRBYQNRNPRRBX-JQGWAELESA-N
XLogP0.79
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride?
The IUPAC name of (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride (CID 57341306) is (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride.
What is the SMILES notation for (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride?
The canonical SMILES for (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride is Cl.O[C@@H]1[C@@H](O)[C@@H](CCSCc2ccccc2)NC[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride?
The InChIKey is WSRBYQNRNPRRBX-JQGWAELESA-N. The full InChI is InChI=1S/C14H21NO3S.ClH/c16-12-8-15-11(13(17)14(12)18)6-7-19-9-10-4-2-1-3-5-10;/h1-5,11-18H,6-9H2;1H/t11-,12-,13+,14+;/m1./s1.
What are the key properties of (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride?
(2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride has a molecular weight of 319.85 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(2-benzylsulfanylethyl)piperidine-3,4,5-triol;hydrochloride is sourced from PubChem (CID 57341306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).