(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione

C34H35NO4S — CID 10896951

IUPAC(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione
SMILESS=C1N[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H35NO4S/c40-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(35-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2,(H,35,40)/t30-,31-,32+,33-/m1/s1
InChIKeyPCPZQSDXDXNPSK-NXVJRICRSA-N
MW553.72 g/mol
LogP6.26
Rot. Bonds13

About (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione

(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione (PubChem CID 10896951) has the molecular formula C34H35NO4S and a molecular weight of 553.72 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione
PubChem CID10896951
Molecular FormulaC34H35NO4S
Molecular Weight553.72 g/mol
Exact Mass553.23
IUPAC Name(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione
SMILESS=C1N[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H35NO4S/c40-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(35-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2,(H,35,40)/t30-,31-,32+,33-/m1/s1
InChIKeyPCPZQSDXDXNPSK-NXVJRICRSA-N
XLogP6.26
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione with MolForge

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Related Compounds

Deoxynojirimycin Tetrabenzyl Ether
CID 11027759
2,3,4,6-Tetra-O-benzyl-1-deoxynojirimycin Hydrochloric Acid Salt
CID 57369853
(2R,3R,4R,5S)-3,4,5-Tris(phenylmethoxy)-2-[(phenylmethoxy)methyl]piperidine Hydrochloride
CID 71752407
3,4,5-Tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 76522009
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131632833
(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131700684
Piperidine, 3,4,5-tris(phenylmethoxy)-2-((phenylmethoxy)methyl)-
CID 14444606
(3R,5S)-3,4,5-tris(phenylmethoxy)piperidine
CID 14642638
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine
CID 58757325
[(2R,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
CID 155721064
(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 155721103

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione?
The IUPAC name of (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione (CID 10896951) is (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione is S=C1N[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione?
The InChIKey is PCPZQSDXDXNPSK-NXVJRICRSA-N. The full InChI is InChI=1S/C34H35NO4S/c40-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(35-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2,(H,35,40)/t30-,31-,32+,33-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione?
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione has a molecular weight of 553.72 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-thione is sourced from PubChem (CID 10896951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).