4-Bromo-3-methylthioanisole

CAT: 0127-OR11944-01Size: 1 gDry Ice: NoHazardous: No

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CAS Number

90532-02-8

Synonyms

1-Bromo-2-methyl-4- (methylsulphanyl) benzene, 4-Bromo-3-methylphenyl methyl sulphide, 2-Bromo-5- (methylthio) toluene

MDL Number

MFCD09801036

Purity

97%

Smiles

CSc1ccc(Br)c(C)c1

Chemical Information

(4-Bromo-3-methylphenyl)(methyl)sulfane

CAS Number	90532-02-8
PubChem CID	26370189
IUPAC Name	1-bromo-2-methyl-4-methylsulfanylbenzene
Molecular Formula	C8H9BrS
Molecular Weight	217.13
XLogP	4.1
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	105

SMILES

CC1=C(C=CC(=C1)SC)Br

InChI

InChI=1S/C8H9BrS/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3

InChIKey

HAHBIJBMSCJNII-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 90532-02-8

CID: 26370189

Formula: C8H9BrS

MW: 217.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.13
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	215.96083
Monoisotopic Mass	215.96083
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1096254	5-Bromo-2-methylthioanisole
OR1076756-01	3-Methylthioanisole
OR1096889-01	2-Methylthioanisole
OR1096872	2-Chloro-5-methylthioanisole
PC106544	1-Bromo-3- (4-bromo-3,3,4,4-tetrafluorobutoxy) benzene
PC106558	1-Bromo-4- (4-bromo-3,3,4,4-tetrafluorobutoxy) benzene
OR307054	2-Bromo-3'-bromo-4'-methoxyacetophenone
PC107581	4-Bromo-3,3,4,4-tetrafluorobutoxybenzene
PC106534	1-Bromo-2- (4-bromo-3,3,4,4-tetrafluorobutoxy) benzene
PC2352	4-Bromo-3',4'-difluorobenzophenone

Catalog	Name
431030-01	4-Bromo-3-methylthioanisole
sc-323420A	5-Bromo-2-methylthioanisole
sc-322596	3-Methylthioanisole
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430528-01	4-Bromo-1- (4-bromo-3-trifluoromethylphenylsulfonyl) pyrazole
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KIA82469	3-Bromo-4-methylbenzenesulfonamide
IDA66339-01	3-Bromo-4-ethylthiophene
SMB47386	4-Bromo-3-fluorothiophenol
FB70843-01	4'-Bromo-3'-nitropropiophenone