(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol

C18H21NO4S — CID 67291583

IUPAC(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCc1ccc(-c2cncc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1C
InChIInChI=1S/C18H21NO4S/c1-10-3-4-12(5-11(10)2)13-6-14(8-19-7-13)23-18-17(22)16(21)15(20)9-24-18/h3-8,15-18,20-22H,9H2,1-2H3/t15-,16+,17-,18+/m1/s1
InChIKeyCXJNPOZXTUQBMI-XDNAFOTISA-N
MW347.44 g/mol
LogP1.90
Rot. Bonds3

About (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol

(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 67291583) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID67291583
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCc1ccc(-c2cncc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1C
InChIInChI=1S/C18H21NO4S/c1-10-3-4-12(5-11(10)2)13-6-14(8-19-7-13)23-18-17(22)16(21)15(20)9-24-18/h3-8,15-18,20-22H,9H2,1-2H3/t15-,16+,17-,18+/m1/s1
InChIKeyCXJNPOZXTUQBMI-XDNAFOTISA-N
XLogP1.90
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 67291583) is (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is Cc1ccc(-c2cncc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1C.
What is the InChIKey of (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is CXJNPOZXTUQBMI-XDNAFOTISA-N. The full InChI is InChI=1S/C18H21NO4S/c1-10-3-4-12(5-11(10)2)13-6-14(8-19-7-13)23-18-17(22)16(21)15(20)9-24-18/h3-8,15-18,20-22H,9H2,1-2H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 347.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 67291583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).