(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol

C16H24O5S — CID 87814878

IUPAC(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
SMILESCC(C)(C)c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1
InChIInChI=1S/C16H24O5S/c1-16(2,3)9-4-6-10(7-5-9)20-14-13(19)12(18)11(8-17)21-15(14)22/h4-7,11-15,17-19,22H,8H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyGZFDKIGPLBBAMM-FQKPHLNHSA-N
MW328.43 g/mol
LogP1.10
Rot. Bonds3

About (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol

(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol (PubChem CID 87814878) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
PubChem CID87814878
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
SMILESCC(C)(C)c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1
InChIInChI=1S/C16H24O5S/c1-16(2,3)9-4-6-10(7-5-9)20-14-13(19)12(18)11(8-17)21-15(14)22/h4-7,11-15,17-19,22H,8H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyGZFDKIGPLBBAMM-FQKPHLNHSA-N
XLogP1.10
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol (CID 87814878) is (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol is CC(C)(C)c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol?
The InChIKey is GZFDKIGPLBBAMM-FQKPHLNHSA-N. The full InChI is InChI=1S/C16H24O5S/c1-16(2,3)9-4-6-10(7-5-9)20-14-13(19)12(18)11(8-17)21-15(14)22/h4-7,11-15,17-19,22H,8H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol?
(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol has a molecular weight of 328.43 g/mol, XLogP of 1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol is sourced from PubChem (CID 87814878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).