2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol

C13H18O5S — CID 580045

IUPAC2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3
InChIKeyIQCLIQLFPVKINX-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.11
Rot. Bonds3

About 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol

2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (PubChem CID 580045) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
PubChem CID580045
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3
InChIKeyIQCLIQLFPVKINX-UHFFFAOYSA-N
XLogP-0.11
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (CID 580045) is 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is Cc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The InChIKey is IQCLIQLFPVKINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol has a molecular weight of 286.35 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 580045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).