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

C19H23NO5S — CID 59771417

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol
SMILESCc1ccc(Nc2ccccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H23NO5S/c1-11-6-8-12(9-7-11)20-13-4-2-3-5-14(13)25-19-18(24)17(23)16(22)15(10-21)26-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyPPHZZLSJRXJJMJ-UJWQCDCRSA-N
MW377.46 g/mol
LogP1.63
Rot. Bonds5

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol (PubChem CID 59771417) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol
PubChem CID59771417
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol
SMILESCc1ccc(Nc2ccccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H23NO5S/c1-11-6-8-12(9-7-11)20-13-4-2-3-5-14(13)25-19-18(24)17(23)16(22)15(10-21)26-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyPPHZZLSJRXJJMJ-UJWQCDCRSA-N
XLogP1.63
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 163726855
4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
CID 59771444
2-[4-[2-(1-methylpiperidin-4-yl)oxyanilino]phenyl]ethanol
CID 163317307
N-[2-(4-methylanilino)phenyl]acetamide
CID 21106134
2-[4-(2-ethoxyanilino)anilino]phenol
CID 139619306
2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
CID 658410
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
2-methoxy-N-phenylaniline
CID 10910514
(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 59771406
3-[4-[4-[2,3-bis(4-methylanilino)phenoxy]phenyl]phenoxy]-1-N,2-N-bis(4-methylphenyl)benzene-1,2-diamine
CID 18996828
N-(4-methylphenyl)phenanthren-4-amine
CID 122607190

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol (CID 59771417) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol is Cc1ccc(Nc2ccccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol?
The InChIKey is PPHZZLSJRXJJMJ-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-11-6-8-12(9-7-11)20-13-4-2-3-5-14(13)25-19-18(24)17(23)16(22)15(10-21)26-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol has a molecular weight of 377.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methylanilino)phenoxy]thiane-3,4,5-triol is sourced from PubChem (CID 59771417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).