(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol

C9H13NO3S — CID 69497472

IUPAC(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)CSc1ccccn1
InChIInChI=1S/C9H13NO3S/c11-5-7(12)8(13)6-14-9-3-1-2-4-10-9/h1-4,7-8,11-13H,5-6H2/t7-,8+/m1/s1
InChIKeyZMGVTVHFTKAZKO-SFYZADRCSA-N
MW215.27 g/mol
LogP-0.11
Rot. Bonds5

About (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol

(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol (PubChem CID 69497472) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
PubChem CID69497472
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)CSc1ccccn1
InChIInChI=1S/C9H13NO3S/c11-5-7(12)8(13)6-14-9-3-1-2-4-10-9/h1-4,7-8,11-13H,5-6H2/t7-,8+/m1/s1
InChIKeyZMGVTVHFTKAZKO-SFYZADRCSA-N
XLogP-0.11
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
CID 6681468
1-(3-aminophenyl)-2-pyridin-2-ylsulfanylethanol
CID 62269524
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161
pyridin-2-ylsulfanylmethylboronic acid
CID 53216397
1-(propan-2-ylamino)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43166370
ethane;2-(2-methylbutylsulfanyl)pyridine
CID 90957639
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
N-(2-hydroxypropyl)-2-pyridin-2-ylsulfanylacetamide
CID 3260207

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol?
The IUPAC name of (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol (CID 69497472) is (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol.
What is the SMILES notation for (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol?
The canonical SMILES for (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol is OC[C@@H](O)[C@@H](O)CSc1ccccn1.
What is the InChIKey of (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol?
The InChIKey is ZMGVTVHFTKAZKO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-5-7(12)8(13)6-14-9-3-1-2-4-10-9/h1-4,7-8,11-13H,5-6H2/t7-,8+/m1/s1.
What are the key properties of (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol?
(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol has a molecular weight of 215.27 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol is sourced from PubChem (CID 69497472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).