(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol

C13H17IO5S — CID 176755857

IUPAC(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@H]2O[C@H](C(O)I)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H17IO5S/c1-6-2-4-7(5-3-6)20-13-10(17)8(15)9(16)11(19-13)12(14)18/h2-5,8-13,15-18H,1H3/t8-,9-,10-,11-,12?,13+/m0/s1
InChIKeyPDFQZJSCILWBPH-LGEJYLRWSA-N
MW412.25 g/mol
LogP0.65
Rot. Bonds3

About (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (PubChem CID 176755857) has the molecular formula C13H17IO5S and a molecular weight of 412.25 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
PubChem CID176755857
Molecular FormulaC13H17IO5S
Molecular Weight412.25 g/mol
Exact Mass411.98
IUPAC Name(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@H]2O[C@H](C(O)I)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H17IO5S/c1-6-2-4-7(5-3-6)20-13-10(17)8(15)9(16)11(19-13)12(14)18/h2-5,8-13,15-18H,1H3/t8-,9-,10-,11-,12?,13+/m0/s1
InChIKeyPDFQZJSCILWBPH-LGEJYLRWSA-N
XLogP0.65
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (CID 176755857) is (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is Cc1ccc(S[C@H]2O[C@H](C(O)I)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The InChIKey is PDFQZJSCILWBPH-LGEJYLRWSA-N. The full InChI is InChI=1S/C13H17IO5S/c1-6-2-4-7(5-3-6)20-13-10(17)8(15)9(16)11(19-13)12(14)18/h2-5,8-13,15-18H,1H3/t8-,9-,10-,11-,12?,13+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol has a molecular weight of 412.25 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 176755857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).