(3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol

C12H19NO3S — CID 157039229

IUPAC(3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCCc2ccsc2)C[C@@H]1O
InChIInChI=1S/C12H19NO3S/c14-10-6-13(7-11(15)12(10)16)4-1-2-9-3-5-17-8-9/h3,5,8,10-12,14-16H,1-2,4,6-7H2/t10-,11+,12?
InChIKeyXAGMSUJTLALMQB-FOSCPWQOSA-N
MW257.35 g/mol
LogP0.08
Rot. Bonds4

About (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol

(3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol (PubChem CID 157039229) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol
PubChem CID157039229
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCCc2ccsc2)C[C@@H]1O
InChIInChI=1S/C12H19NO3S/c14-10-6-13(7-11(15)12(10)16)4-1-2-9-3-5-17-8-9/h3,5,8,10-12,14-16H,1-2,4,6-7H2/t10-,11+,12?
InChIKeyXAGMSUJTLALMQB-FOSCPWQOSA-N
XLogP0.08
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol (CID 157039229) is (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol is OC1[C@H](O)CN(CCCc2ccsc2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
The InChIKey is XAGMSUJTLALMQB-FOSCPWQOSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-10-6-13(7-11(15)12(10)16)4-1-2-9-3-5-17-8-9/h3,5,8,10-12,14-16H,1-2,4,6-7H2/t10-,11+,12?.
What are the key properties of (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
(3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol has a molecular weight of 257.35 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).