4-(4-chlorophenyl)-7-thia-2,5-diazatricyclo[6.5.0.0²,?]trideca-1(8),3,5-triene

4-(4-chlorophenyl)-7-thia-2,5-diazatricyclo[6.5.0.0²,?]trideca-1(8),3,5-triene

CAS: 866009-47-4

Formula: C16H15ClN2S

SMILES: ClC1=CC=C(C=C1)C1=CN2C(SC3=C2CCCCC3)=N1

IUPAC: 4-(4-chlorophenyl)-7-thia-2,5-diazatricyclo[6.5.0.0²,?]trideca-1(8),3,5-triene

InChI: InChI=1S/C16H15ClN2S/c17-12-8-6-11(7-9-12)13-10-19-14-4-2-1-3-5-15(14)20-16(19)18-13/h6-10H,1-5H2

Composition: C (63.46%), H (4.99%), Cl (11.71%), N (9.25%), S (10.59%)

Molar Mass: 302.82

Atom Count: 35

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	302.0644474
Formal Charge	0
FSP3	0.31
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
InChIKey	OVVLXNOQITVEQQ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	95.13
Topological Polar Surface Area	17.3
Polarizability	33.1
Ring Count	4
Rotatable Bond Count	1

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