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6-Ethoxy-2-mercaptobenzothiazole

CAT: 0127-OR5168-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR5168-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120-53-6
MDL Number
MFCD00005782
Purity
96%
Smiles
CCOc1ccc2nc(S)sc2c1

Chemical Information

6-Ethoxy-2-mercaptobenzothiazole
CAS Number120-53-6
PubChem CID719344
IUPAC Name6-ethoxy-3H-1,3-benzothiazole-2-thione
Molecular FormulaC9H9NOS2
Molecular Weight211.3
XLogP2.7
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity210
SMILES
CCOC1=CC2=C(C=C1)NC(=S)S2
InChI
InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChIKey
HOASVNMVYBSLSU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Ethoxy-2-mercaptobenzothiazole
CAS: 120-53-6
CID: 719344
Formula: C9H9NOS2
MW: 211.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight211.3
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass211.01255626
Monoisotopic Mass211.01255626
Topological Polar Surface Area78.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity210
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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