(2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride

C15H24ClNO3S — CID 57341308

IUPAC(2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@@H](CCSCCc2ccccc2)NC[C@H]1O
InChIInChI=1S/C15H23NO3S.ClH/c17-13-10-16-12(14(18)15(13)19)7-9-20-8-6-11-4-2-1-3-5-11;/h1-5,12-19H,6-10H2;1H/t12-,13-,14+,15+;/m1./s1
InChIKeyFOEXJUSXLOHGQI-JMOBQWKXSA-N
MW333.88 g/mol
LogP0.83
Rot. Bonds6

About (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride

(2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride (PubChem CID 57341308) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride
PubChem CID57341308
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC Name(2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@@H](CCSCCc2ccccc2)NC[C@H]1O
InChIInChI=1S/C15H23NO3S.ClH/c17-13-10-16-12(14(18)15(13)19)7-9-20-8-6-11-4-2-1-3-5-11;/h1-5,12-19H,6-10H2;1H/t12-,13-,14+,15+;/m1./s1
InChIKeyFOEXJUSXLOHGQI-JMOBQWKXSA-N
XLogP0.83
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 50.83
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-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride?
The IUPAC name of (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride (CID 57341308) is (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride.
What is the SMILES notation for (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride?
The canonical SMILES for (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride is Cl.O[C@@H]1[C@@H](O)[C@@H](CCSCCc2ccccc2)NC[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride?
The InChIKey is FOEXJUSXLOHGQI-JMOBQWKXSA-N. The full InChI is InChI=1S/C15H23NO3S.ClH/c17-13-10-16-12(14(18)15(13)19)7-9-20-8-6-11-4-2-1-3-5-11;/h1-5,12-19H,6-10H2;1H/t12-,13-,14+,15+;/m1./s1.
What are the key properties of (2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride?
(2R,3S,4S,5R)-2-[2-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride has a molecular weight of 333.88 g/mol, XLogP of 0.83, 6 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-(2-phenylethylsulfanyl)ethyl]piperidine-3,4,5-triol;hydrochloride is sourced from PubChem (CID 57341308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).