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68494-08-6 | 4,5-Bis(benzoylthio)-1,3-dithiole-2-thione , 98%
CAS No: 68494-08-6 Catalog No: AG003KH6 MDL No:MFCD00059894
Product Description
Catalog Number:
AG003KH6
Chemical Name:
4,5-Bis(benzoylthio)-1,3-dithiole-2-thione , 98%
CAS Number:
68494-08-6
Molecular Formula:
C17H10O2S5
Molecular Weight:
406.5851
MDL Number:
MFCD00059894
IUPAC Name:
S-(5-benzoylsulfanyl-2-sulfanylidene-1,3-dithiol-4-yl) benzenecarbothioate
InChI:
InChI=1S/C17H10O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h1-10H
InChI Key:
YQZPSSPUVUGQQS-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Sc1sc(=S)sc1SC(=O)c1ccccc1
UNII:
PZ27129MNI
NSC Number:
631302
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.928g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
406.565g/mol
Monoisotopic Mass:
405.928g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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