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820961-94-2 | Benzothiazole, 2-[(1-methylcyclopentyl)thio]-
CAS No: 820961-94-2 Catalog No: AG004X1X MDL No:
Product Description
Catalog Number:
AG004X1X
Chemical Name:
Benzothiazole, 2-[(1-methylcyclopentyl)thio]-
CAS Number:
820961-94-2
Molecular Formula:
C13H15NS2
Molecular Weight:
249.3949
IUPAC Name:
2-(1-methylcyclopentyl)sulfanyl-1,3-benzothiazole
InChI:
InChI=1S/C13H15NS2/c1-13(8-4-5-9-13)16-12-14-10-6-2-3-7-11(10)15-12/h2-3,6-7H,4-5,8-9H2,1H3
InChI Key:
OEFQTQDLHCMHCQ-UHFFFAOYSA-N
SMILES:
CC1(CCCC1)Sc1nc2c(s1)cccc2
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.065g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.39g/mol
Monoisotopic Mass:
249.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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