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15863-41-9 | Benzene, 1-isothiocyanato-4-(methylthio)-
CAS No: 15863-41-9 Catalog No: AG001QDZ MDL No:MFCD00041368
Product Description
Catalog Number:
AG001QDZ
Chemical Name:
Benzene, 1-isothiocyanato-4-(methylthio)-
CAS Number:
15863-41-9
Molecular Formula:
C8H7NS2
Molecular Weight:
181.2779
MDL Number:
MFCD00041368
IUPAC Name:
1-isothiocyanato-4-methylsulfanylbenzene
InChI:
InChI=1S/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChI Key:
CEBAJHCAFXYWNT-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)N=C=S
Properties
Complexity:
156
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.002g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.271g/mol
Monoisotopic Mass:
181.002g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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