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MilliporeSigma

T27405

Sigma-Aldrich

Thianaphthene

95%

Sinónimos:

Benzo[b]thiophene, Benzothiophene, Thionaphthene

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About This Item

Fórmula empírica (notación de Hill):
C8H6S
Número de CAS:
Peso molecular:
134.20
Beilstein/REAXYS Number:
80580
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

assay

95%

bp

221-222 °C (lit.)

mp

30-33 °C (lit.)

density

1.149 g/mL at 25 °C (lit.)

SMILES string

c1ccc2sccc2c1

InChI

1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI key

FCEHBMOGCRZNNI-UHFFFAOYSA-N

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pictograms

Exclamation mark

signalword

Warning

hcodes

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 3

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

230.0 °F - closed cup

flash_point_c

110 °C - closed cup

ppe

dust mask type N95 (US), Eyeshields, Faceshields, Gloves


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Alan P Graves et al.
Journal of medicinal chemistry, 48(11), 3714-3728 (2005-05-27)
Molecular docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting

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