(2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol

C12H19NO3S — CID 155302505

IUPAC(2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccsc1
InChIInChI=1S/C12H19NO3S/c1-8-11(15)12(16)10(14)6-13(8)4-2-9-3-5-17-7-9/h3,5,7-8,10-12,14-16H,2,4,6H2,1H3/t8-,10+,11-,12-/m1/s1
InChIKeyREJVZIDMEQUGNM-SASUGWTJSA-N
MW257.35 g/mol
LogP0.08
Rot. Bonds3

About (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol (PubChem CID 155302505) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol
PubChem CID155302505
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccsc1
InChIInChI=1S/C12H19NO3S/c1-8-11(15)12(16)10(14)6-13(8)4-2-9-3-5-17-7-9/h3,5,7-8,10-12,14-16H,2,4,6H2,1H3/t8-,10+,11-,12-/m1/s1
InChIKeyREJVZIDMEQUGNM-SASUGWTJSA-N
XLogP0.08
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
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 (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol (CID 155302505) is (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccsc1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol?
The InChIKey is REJVZIDMEQUGNM-SASUGWTJSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8-11(15)12(16)10(14)6-13(8)4-2-9-3-5-17-7-9/h3,5,7-8,10-12,14-16H,2,4,6H2,1H3/t8-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol has a molecular weight of 257.35 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-1-(2-thiophen-3-ylethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 155302505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).