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3-Bromo-2- (methylthio) quinoline

CAT: 0127-OR1093214Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1093214Size:1 g
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CAS Number
629617-27-2
MDL Number
MFCD28678293
Purity
97%
Smiles
C1ccc2c (c1) cc (c (n2) SC) Br

Chemical Information

3-Bromo-2-(methylthio)quinoline
CAS Number629617-27-2
PubChem CID85890619
IUPAC Name3-bromo-2-methylsulfanylquinoline
Molecular FormulaC10H8BrNS
Molecular Weight254.15
XLogP3.7
Topological Polar Surface Area38.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity176
SMILES
CSC1=NC2=CC=CC=C2C=C1Br
InChI
InChI=1S/C10H8BrNS/c1-13-10-8(11)6-7-4-2-3-5-9(7)12-10/h2-6H,1H3
InChIKey
WEBZVLGAGARWEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-(methylthio)quinoline
CAS: 629617-27-2
CID: 85890619
Formula: C10H8BrNS
MW: 254.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.15
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass252.95608
Monoisotopic Mass252.95608
Topological Polar Surface Area38.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity176
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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