5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6-tetraen-3-amine

5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6-tetraen-3-amine

CAS: 89567-04-4

Formula: C11H12ClN3S

SMILES: NC1=C2C(SC3=C2CCCC3)=NC(CCl)=N1

IUPAC: 5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6-tetraen-3-amine

InChI: InChI=1S/C11H12ClN3S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2,(H2,13,14,15)

Composition: C (52.07%), H (4.77%), Cl (13.97%), N (16.56%), S (12.63%)

Molar Mass: 253.75

Atom Count: 28

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	253.0440463
Formal Charge	0
FSP3	0.45
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	IHDMZQUFZFWOPP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	67.83
Topological Polar Surface Area	51.8
Polarizability	25.35
Ring Count	3
Rotatable Bond Count	1

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