Home Other Building Blocks 4-tert-butylbenzoyl isothiocyanate

4-tert-butylbenzoyl isothiocyanate

CAS No.:
680214-97-5
Catalog Number:
AG019P5F
Molecular Formula:
C12H13NOS
Molecular Weight:
219.3027
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Product Description
Catalog Number:
AG019P5F
Chemical Name:
4-tert-butylbenzoyl isothiocyanate
CAS Number:
680214-97-5
Molecular Formula:
C12H13NOS
Molecular Weight:
219.3027
MDL Number:
MFCD00175795
IUPAC Name:
4-tert-butylbenzoyl isothiocyanate
InChI:
InChI=1S/C12H13NOS/c1-12(2,3)10-6-4-9(5-7-10)11(14)13-8-15/h4-7H,1-3H3
InChI Key:
ISBLKWMZWUQAJN-UHFFFAOYSA-N
SMILES:
S=C=NC(=O)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
279  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.072g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.302g/mol
Monoisotopic Mass:
219.072g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6  
Properties