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42937-91-7 | 2(3H)-Benzothiazolethione, 4,5,6,7-tetrahydro-
CAS No: 42937-91-7 Catalog No: AG00I89W MDL No:MFCD20293735
Product Description
Catalog Number:
AG00I89W
Chemical Name:
2(3H)-Benzothiazolethione, 4,5,6,7-tetrahydro-
CAS Number:
42937-91-7
Molecular Formula:
C7H9NS2
Molecular Weight:
171.2831
MDL Number:
MFCD20293735
IUPAC Name:
4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-thione
InChI:
InChI=1S/C7H9NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H2,(H,8,9)
InChI Key:
AIOFFKHESNBMFU-UHFFFAOYSA-N
SMILES:
Sc1nc2c(s1)CCCC2
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.018g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.276g/mol
Monoisotopic Mass:
171.018g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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