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19241-24-8 | Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-
CAS No: 19241-24-8 Catalog No: AG002FX8 MDL No:MFCD00022059
Product Description
Catalog Number:
AG002FX8
Chemical Name:
Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-
CAS Number:
19241-24-8
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
MDL Number:
MFCD00022059
IUPAC Name:
1-tert-butyl-4-isothiocyanatobenzene
InChI:
InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
InChI Key:
OCGNNCBNRBTUCG-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)C(C)(C)C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.077g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.292g/mol
Monoisotopic Mass:
191.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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