(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C12H14Cl2O5S — CID 131854848

IUPAC(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14Cl2O5S/c13-5-1-2-6(14)8(3-5)20-12-11(18)10(17)9(16)7(4-15)19-12/h1-3,7,9-12,15-18H,4H2/t7-,9-,10+,11-,12+/m1/s1
InChIKeyKWZTZVROMUGRAB-URYVQPGZSA-N
MW341.21 g/mol
LogP0.89
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131854848) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131854848
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Name(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14Cl2O5S/c13-5-1-2-6(14)8(3-5)20-12-11(18)10(17)9(16)7(4-15)19-12/h1-3,7,9-12,15-18H,4H2/t7-,9-,10+,11-,12+/m1/s1
InChIKeyKWZTZVROMUGRAB-URYVQPGZSA-N
XLogP0.89
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131854848) is (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KWZTZVROMUGRAB-URYVQPGZSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c13-5-1-2-6(14)8(3-5)20-12-11(18)10(17)9(16)7(4-15)19-12/h1-3,7,9-12,15-18H,4H2/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 341.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131854848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).