phenyl thio-beta-D-galactopyranoside

HCID 2802071

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 16758-34-2
Standard SMILES: OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: OVLYAISOYPJBLU-IIRVCBMXSA-N
Molecular formula: C12H16O5S
Average molar mass: 272.32 g/mol
Monoisotopic mass: 272.07184461

Overview

structure in first source

Names & identifiers

Preferred name: phenyl thio-beta-D-galactopyranoside
IUPAC: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
English name: Phenyl 1-thio-beta-D-galactopyranoside
Molecular formula: C12H16O5S
Molecular weight: 272.32

Names & synonyms

phenyl thio-beta-d-galactopyranosidePT-beta-D-GPRefChem:17292916758-34-2Phenyl 1-thio-beta-D-galactopyranosideMFCD00063272Phenyl 1-Thio-beta-D-galactoside(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triolPhenyl 1-thiohexopyranosidephenyl-1-thio-beta-D-galactopyranosidebeta-D-Galactopyranoside, phenyl 1-thio-SCHEMBL4854460

Show more names

PH-THIO-BETA-D-GALphenyl-B-D-thiogalactosidePhenyl β-D-thiogalactosidePhenyl 1-Thio--D-galactosidePHENYL-BETA-D-THIOGALACTOSIDEPhenyl 1-Thio-β-D-galactosidePhenylb-D-thiogalactopyranosidePhenyl-β-D-thio-galactopyranosidPhenyl β-D-thiogalactopyranoside

DTXSID10937353Phenyl |A-D-thiogalactopyranosidePhenyl 1-thio-b-D-galactopyranosideCCG-47658(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triolPhenyl b-D-thiogalactopyranoside - non-animal originPhenyl 1-Thio-b-D-galactosidePhenyl 1-Thio-|A-D-galactoside

Database identifiers

CAS: 16758-34-2
PubChem CID: 2802071
DTXSID: DTXSID10937353
EC Number: 240-818-7
Nikkaji: J236.849H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 115 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 93 · 93-98 °C
Boiling point: 510.7 · 510.7±50.0 °C(Predicted)
Density: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Methanol (Slightly), Water (Very Slightly)
form: Solid
pka: 12.89 · 12.89±0.70(Predicted)
color: White to Pale Yellow
optical activity: 22 · [α]22/D -48.0°, c = 0.5% in methanol
InChI: InChI=1/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12+/s3
InChIKey: OVLYAISOYPJBLU-TTYFPNMLNA-N
SMILES: [C@@H]1(SC2C=CC=CC=2)O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO |&1:0,9,10,12,14,r|
UNSPSC Code: 12352201 · 12352201
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: T
Risk Statements: 23 · 23/24/25-36/37/38
Safety Statements: 22 · 22-26-36-45
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Hazard information

Regulatory Information.beta.-D-Galactopyranoside, phenyl 1-thio-: Does not have an individual approval but may be used under an appropriate group standard