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6262-87-9 | 2-Isopropylbenzenethiol
CAS No: 6262-87-9 Catalog No: AG003HHQ MDL No:MFCD00004837
Product Description
Catalog Number:
AG003HHQ
Chemical Name:
2-Isopropylbenzenethiol
CAS Number:
6262-87-9
Molecular Formula:
C9H12S
Molecular Weight:
152.2566
MDL Number:
MFCD00004837
IUPAC Name:
2-propan-2-ylbenzenethiol
InChI:
InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChI Key:
QEDRUXIMTJVXFL-UHFFFAOYSA-N
SMILES:
CC(c1ccccc1S)C
NSC Number:
47204
Properties
Complexity:
98.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
152.066g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
152.255g/mol
Monoisotopic Mass:
152.066g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| 4D-QSAR analysis of a set of propofol analogues: mapping binding sites for an anesthetic phenol on the GABA(A) receptor. | Journal of medicinal chemistry 20020718 |
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