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141017-87-0 | 2H,8H-1,7,4-Dithiazecine, hexahydro-4-[(4-methylphenyl)sulfonyl]-
CAS No: 141017-87-0 Catalog No: AG001FR6 MDL No:
Product Description
Catalog Number:
AG001FR6
Chemical Name:
2H,8H-1,7,4-Dithiazecine, hexahydro-4-[(4-methylphenyl)sulfonyl]-
CAS Number:
141017-87-0
Molecular Formula:
C14H21NO2S3
Molecular Weight:
331.5170
IUPAC Name:
4-(4-methylphenyl)sulfonyl-1,7,4-dithiazecane
InChI:
InChI=1S/C14H21NO2S3/c1-13-3-5-14(6-4-13)20(16,17)15-7-11-18-9-2-10-19-12-8-15/h3-6H,2,7-12H2,1H3
InChI Key:
WRUCBGHASQAIHR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCSCCCSCC1
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.073g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.507g/mol
Monoisotopic Mass:
331.073g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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