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100949-79-9 | 2-BUTANETHIONE, 1-(3-ETHYL-5,6-DIMETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-
CAS No: 100949-79-9 Catalog No: AG00039T MDL No:
Product Description
Catalog Number:
AG00039T
Chemical Name:
2-BUTANETHIONE, 1-(3-ETHYL-5,6-DIMETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-
CAS Number:
100949-79-9
Molecular Formula:
C15H19NS2
Molecular Weight:
277.4481
IUPAC Name:
1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butane-2-thione
InChI:
InChI=1S/C15H19NS2/c1-5-12(17)9-15-16(6-2)13-7-10(3)11(4)8-14(13)18-15/h7-9H,5-6H2,1-4H3
InChI Key:
DJSLCZJTYXHCRK-UHFFFAOYSA-N
SMILES:
CCC(=S)C=c1sc2c(n1CC)cc(c(c2)C)C
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.096g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.444g/mol
Monoisotopic Mass:
277.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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