6-Bromo-4,4-dimethylthiochroman

HCID 9816554

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Basic information

CAS: 112110-44-8
Standard SMILES: CC1(C)CCSc2ccc(Br)cc21
InChIKey: FLNJCJQFSGXLIR-UHFFFAOYSA-N
Molecular formula: C11H13BrS
Average molar mass: 257.19 g/mol
Monoisotopic mass: 255.99213352

Names & identifiers

Preferred name: 6-Bromo-4,4-dimethylthiochroman
IUPAC: 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene
English name: 6-Bromo-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran
Molecular formula: C11H13BrS
Molecular weight: 257.19

Names & synonyms

6-BROMO-4,4-DIMETHYLTHIOCHROMAN112110-44-86-Bromo-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyranDTXSID80431237RefChem:540963DTXCID90382069601-162-06-Bromo-4,4-dimethylthiochromane6-bromo-4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran6-bromo-4,4-dimethyl-2,3-dihydrothiochromeneMFCD15144704SCHEMBL669367

Show more names

Tazarotene Impurity 1Tazarotene Impurity 62H-1-Benzothiopyran, 6-bromo-3,4-dihydro-4,4-dimethyl-

4,4-dimethyl-6-bromothiochroman6-BROMO-4,4-DIMETHYL-2,3-DIHYDRO-1-BENZOTHIOPYRAN6-bromo-4,4-dimethyl-3,4-dihydro-2H-thiochromeneA1-101856-bromo-4,4-dimethyl-thiochromane6-bromo-4A910293ZB1808

Database identifiers

CAS: 112110-44-8
PubChem CID: 9816554
DTXSID: DTXSID80431237
EC Number: 601-162-0
Nikkaji: J3.260.728D

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 191

Physicochemical properties

Boiling point: 307.5 · 307.5±41.0 °C(Predicted)
Density: 1.351 · 1.351
storage temp.: 2 · 2-8°C
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C11H13BrS/c1-11(2)5-6-13-10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKey: FLNJCJQFSGXLIR-UHFFFAOYSA-N
SMILES: C1SC2=CC=C(Br)C=C2C(C)(C)C1
Signal word: Warning
Hazard statements: 413 · H413