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19241-18-0 | Benzene, 1-isothiocyanato-2,4,5-trimethyl-
CAS No: 19241-18-0 Catalog No: AG002FXB MDL No:MFCD00041065
Product Description
Catalog Number:
AG002FXB
Chemical Name:
Benzene, 1-isothiocyanato-2,4,5-trimethyl-
CAS Number:
19241-18-0
Molecular Formula:
C10H11NS
Molecular Weight:
177.2660
MDL Number:
MFCD00041065
IUPAC Name:
1-isothiocyanato-2,4,5-trimethylbenzene
InChI:
InChI=1S/C10H11NS/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
InChI Key:
STZONCTUVBZNCF-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(C)c(cc1C)C
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.061g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.265g/mol
Monoisotopic Mass:
177.061g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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