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500588-69-2 | Benzothiazole, 5-(methylthio)- (9CI)
CAS No: 500588-69-2 Catalog No: AG006WD0 MDL No:
Product Description
Catalog Number:
AG006WD0
Chemical Name:
Benzothiazole, 5-(methylthio)- (9CI)
CAS Number:
500588-69-2
Molecular Formula:
C8H7NS2
Molecular Weight:
181.2779
IUPAC Name:
5-methylsulfanyl-1,3-benzothiazole
InChI:
InChI=1S/C8H7NS2/c1-10-6-2-3-8-7(4-6)9-5-11-8/h2-5H,1H3
InChI Key:
PBVWRZCQZJRSAX-UHFFFAOYSA-N
SMILES:
CSc1ccc2c(c1)ncs2
Properties
Complexity:
140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.002g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.271g/mol
Monoisotopic Mass:
181.002g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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