Home Other Building Blocks 10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one

10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one

CAS No.:
900474-23-9
Catalog Number:
AG019L7W
Molecular Formula:
C16H14N2OS2
Molecular Weight:
314.4252
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Product Description
Catalog Number:
AG019L7W
Chemical Name:
10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one
CAS Number:
900474-23-9
Molecular Formula:
C16H14N2OS2
Molecular Weight:
314.4252
MDL Number:
MFCD07759551
IUPAC Name:
10-(phenylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
InChI:
InChI=1S/C16H14N2OS2/c19-15-14-11-7-4-8-12(11)21-16(14)18-13(17-15)9-20-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18,19)
InChI Key:
OSPSRHVCWYNISB-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(CSc2ccccc2)nc2c1c1CCCc1s2
Properties
Complexity:
448  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.055g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
314.421g/mol
Monoisotopic Mass:
314.055g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Properties