(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol

C20H24O4S — CID 134927398

IUPAC(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
SMILESOC[C@H]1SCC(O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H24O4S/c21-11-18-20(24-13-16-9-5-2-6-10-16)19(17(22)14-25-18)23-12-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17?,18-,19-,20-/m1/s1
InChIKeyXICBCZSQZITQQR-PDZGYPDUSA-N
MW360.47 g/mol
LogP2.63
Rot. Bonds7

About (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol

(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol (PubChem CID 134927398) has the molecular formula C20H24O4S and a molecular weight of 360.47 g/mol. Its IUPAC name is (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
PubChem CID134927398
Molecular FormulaC20H24O4S
Molecular Weight360.47 g/mol
Exact Mass360.14
IUPAC Name(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
SMILESOC[C@H]1SCC(O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H24O4S/c21-11-18-20(24-13-16-9-5-2-6-10-16)19(17(22)14-25-18)23-12-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17?,18-,19-,20-/m1/s1
InChIKeyXICBCZSQZITQQR-PDZGYPDUSA-N
XLogP2.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol?
The IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol (CID 134927398) is (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol.
What is the SMILES notation for (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol?
The canonical SMILES for (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol is OC[C@H]1SCC(O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol?
The InChIKey is XICBCZSQZITQQR-PDZGYPDUSA-N. The full InChI is InChI=1S/C20H24O4S/c21-11-18-20(24-13-16-9-5-2-6-10-16)19(17(22)14-25-18)23-12-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17?,18-,19-,20-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol?
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol has a molecular weight of 360.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol is sourced from PubChem (CID 134927398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).