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1014-99-9 | Benzene, 1,4-bis(isothiocyanatomethyl)-
CAS No: 1014-99-9 Catalog No: AG0004ET MDL No:
Product Description
Catalog Number:
AG0004ET
Chemical Name:
Benzene, 1,4-bis(isothiocyanatomethyl)-
CAS Number:
1014-99-9
Molecular Formula:
C10H8N2S2
Molecular Weight:
220.3139
IUPAC Name:
[4-(thiocyanatomethyl)phenyl]methyl thiocyanate
InChI:
InChI=1S/C10H8N2S2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2
InChI Key:
ZMFLUYPLYCZQDR-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccc(cc1)CN=C=S
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.013g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.308g/mol
Monoisotopic Mass:
220.013g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Mechanisms of organoselenium compounds in chemoprevention: effects on transcription factor-DNA binding. | Nutrition and cancer 20010101 |
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