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379727-27-2 | 11-hexyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one
CAS No: 379727-27-2 Catalog No: AG01FKE8 MDL No:
Product Description
Catalog Number:
AG01FKE8
Chemical Name:
11-hexyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one
CAS Number:
379727-27-2
Molecular Formula:
C15H20N2OS2
Molecular Weight:
308.4621
IUPAC Name:
11-hexyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
InChI:
InChI=1S/C15H20N2OS2/c1-2-3-4-5-9-17-14(18)12-10-7-6-8-11(10)20-13(12)16-15(17)19/h2-9H2,1H3,(H,16,19)
InChI Key:
XRQZXBAWFFSIET-UHFFFAOYSA-N
SMILES:
CCCCCCn1c(S)nc2c(c1=O)c1CCCc1s2
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.102g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
308.458g/mol
Monoisotopic Mass:
308.102g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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