(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C12H17NO5S — CID 7408088

IUPAC(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H17NO5S/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyXCNVFDDRUPMRPU-IIRVCBMXSA-N
MW287.34 g/mol
LogP-0.84
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 7408088) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID7408088
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H17NO5S/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyXCNVFDDRUPMRPU-IIRVCBMXSA-N
XLogP-0.84
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(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,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
CID 45157604
N-[(2S,3S,4R,5S,6R)-2-(4-aminophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56994174
(2S,5R)-2-[(4-aminophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163285499
N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
CID 132529289
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 7408088) is (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XCNVFDDRUPMRPU-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H17NO5S/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 287.34 g/mol, XLogP of -0.84, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 7408088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).