(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol

C17H21NO3S — CID 6681468

IUPAC(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
SMILESC[C@@H]([C@H](O)CSc1ccccn1)[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C17H21NO3S/c1-12(15(20)11-22-16-4-2-3-9-18-16)17(21)14-7-5-13(10-19)6-8-14/h2-9,12,15,17,19-21H,10-11H2,1H3/t12-,15+,17+/m0/s1
InChIKeyPSBMZHDGNCJMAR-XGWLTEMNSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds7

About (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol

(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol (PubChem CID 6681468) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
PubChem CID6681468
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
SMILESC[C@@H]([C@H](O)CSc1ccccn1)[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C17H21NO3S/c1-12(15(20)11-22-16-4-2-3-9-18-16)17(21)14-7-5-13(10-19)6-8-14/h2-9,12,15,17,19-21H,10-11H2,1H3/t12-,15+,17+/m0/s1
InChIKeyPSBMZHDGNCJMAR-XGWLTEMNSA-N
XLogP2.40
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
CID 69497472
1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol
CID 4143332
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 5017341
(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol
CID 6708369
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol
CID 6666847
1-(propan-2-ylamino)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43166370
(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol
CID 6681507
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
ethane;2-(2-methylbutylsulfanyl)pyridine
CID 90957639
4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 3595074
(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
CID 6708380
1-(3-aminophenyl)-2-pyridin-2-ylsulfanylethanol
CID 62269524

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol?
The IUPAC name of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol (CID 6681468) is (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol.
What is the SMILES notation for (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol?
The canonical SMILES for (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol is C[C@@H]([C@H](O)CSc1ccccn1)[C@@H](O)c1ccc(CO)cc1.
What is the InChIKey of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol?
The InChIKey is PSBMZHDGNCJMAR-XGWLTEMNSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12(15(20)11-22-16-4-2-3-9-18-16)17(21)14-7-5-13(10-19)6-8-14/h2-9,12,15,17,19-21H,10-11H2,1H3/t12-,15+,17+/m0/s1.
What are the key properties of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol?
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol has a molecular weight of 319.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol is sourced from PubChem (CID 6681468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).