Free Chemical Databases
-
[Synonyms]
NSC671008
NSC679271
[Structure]
[ Properties Computed from Structure]
Molecular Weight 426.3507 [g/mol] Molecular Formula C7H5Br3ClNOS H-Bond Donor 2 H-Bond Acceptor 2 Rotatable Bond Count 0 Tautomer Count 2 Exact Mass 424.731003 MonoIsotopic Mass 422.73305 Topological Polar Surface Area 43.1 Heavy Atom Count 14 Formal Charge 0 Complexity 252 Isotope Atom Count 0 Defined Atom StereoCenter Count 2 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: (5S,6R)-6-amino-1,3,5-tribromo-5,6-dihydrocyclopenta[c]thiophen-4-one
hydrochloride
Canonical SMILES: C1(C(C(=O)C2=C(SC(=C21)Br)Br)Br)N.Cl
Isomeric SMILES: [C@@H]1([C@@H](C(=O)C2=C(SC(=C21)Br)Br)Br)N.Cl
InChI: InChI=1/C7H4Br3NOS.ClH/c8-3-4(11)1-2(5(3)12)7(10)13-6(1)9;/h3-4H,
11H2;1H/t3-,4+;/m0./s1
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