2,5-Bis(methylthio)benzene-1,4-diamine
Product Information
Molecular Formula
C8H12N2S2
Molecular Weight
200.32
Synonyms
2,5-bis(methylsulfanyl)benzene-1,4-diamine; 1,4-Benzenediamine, 2,5-bis(methylthio)
IUPAC Name
2,5-bis(methylsulfanyl)benzene-1,4-diamine
SMILES
CSC1=CC(=C(C=C1N)SC)N
InChI
InChI=1S/C8H12N2S2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,9-10H2,1-2H3
InChI Key
SZNJCOFPTHFIEU-UHFFFAOYSA-N
Purity
98%
Computed Properties
XLogP3
1.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
200.04419074
Monoisotopic Mass
200.04419074
Topological Polar Surface Area
103
Heavy Atom Count
12
Formal Charge
0
Complexity
127
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
