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36176-31-5 | 2-ISOPROPYLPHENYL ISOTHIOCYANATE
CAS No: 36176-31-5 Catalog No: AG003HHW MDL No:MFCD00022053
Product Description
Catalog Number:
AG003HHW
Chemical Name:
2-ISOPROPYLPHENYL ISOTHIOCYANATE
CAS Number:
36176-31-5
Molecular Formula:
C10H11NS
Molecular Weight:
177.2660
MDL Number:
MFCD00022053
IUPAC Name:
1-isothiocyanato-2-propan-2-ylbenzene
InChI:
InChI=1S/C10H11NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3
InChI Key:
QQOOMDSEMQHMIR-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1C(C)C
Properties
Complexity:
182
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:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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