2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol

C13H19NO5S — CID 45157604

IUPAC2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
SMILESCNc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C13H19NO5S/c1-14-7-2-4-8(5-3-7)20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3
InChIKeyOKJXWOKCBMLKHF-UHFFFAOYSA-N
MW301.36 g/mol
LogP-0.38
Rot. Bonds4

About 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol

2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol (PubChem CID 45157604) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
PubChem CID45157604
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
SMILESCNc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C13H19NO5S/c1-14-7-2-4-8(5-3-7)20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3
InChIKeyOKJXWOKCBMLKHF-UHFFFAOYSA-N
XLogP-0.38
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
CID 132529289
N,N'-bis[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]propanediamide
CID 88730897
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498507
(2R,3R,4S,5R,6S)-2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol;(2R,3R,4S,5R,6S)-4-fluoro-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 167531782

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol (CID 45157604) is 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol is CNc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol?
The InChIKey is OKJXWOKCBMLKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14-7-2-4-8(5-3-7)20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol has a molecular weight of 301.36 g/mol, XLogP of -0.38, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 45157604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).