(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol

C18H22N2O4S — CID 67397625

IUPAC(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol
SMILESCN(C)c1ccc(-c2cccc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cn1
InChIInChI=1S/C18H22N2O4S/c1-20(2)15-7-6-12(9-19-15)11-4-3-5-13(8-11)24-18-17(23)16(22)14(21)10-25-18/h3-9,14,16-18,21-23H,10H2,1-2H3/t14-,16+,17-,18-/m1/s1
InChIKeyWXMQMAHYJQWVKB-BZZMCLGOSA-N
MW362.45 g/mol
LogP1.35
Rot. Bonds4

About (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol

(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol (PubChem CID 67397625) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol
PubChem CID67397625
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol
SMILESCN(C)c1ccc(-c2cccc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cn1
InChIInChI=1S/C18H22N2O4S/c1-20(2)15-7-6-12(9-19-15)11-4-3-5-13(8-11)24-18-17(23)16(22)14(21)10-25-18/h3-9,14,16-18,21-23H,10H2,1-2H3/t14-,16+,17-,18-/m1/s1
InChIKeyWXMQMAHYJQWVKB-BZZMCLGOSA-N
XLogP1.35
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol (CID 67397625) is (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol is CN(C)c1ccc(-c2cccc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cn1.
What is the InChIKey of (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol?
The InChIKey is WXMQMAHYJQWVKB-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-20(2)15-7-6-12(9-19-15)11-4-3-5-13(8-11)24-18-17(23)16(22)14(21)10-25-18/h3-9,14,16-18,21-23H,10H2,1-2H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol has a molecular weight of 362.45 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol is sourced from PubChem (CID 67397625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).