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89403-64-5 | Benzenethiol, 4-(1,1-dimethylethyl)-3-methyl-
CAS No: 89403-64-5 Catalog No: AG003VYE MDL No:
Product Description
Catalog Number:
AG003VYE
Chemical Name:
Benzenethiol, 4-(1,1-dimethylethyl)-3-methyl-
CAS Number:
89403-64-5
Molecular Formula:
C11H16S
Molecular Weight:
180.3097
IUPAC Name:
4-tert-butyl-3-methylbenzenethiol
InChI:
InChI=1S/C11H16S/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3
InChI Key:
XEQLOBCWMSSZTP-UHFFFAOYSA-N
SMILES:
Sc1ccc(c(c1)C)C(C)(C)C
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.097g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.309g/mol
Monoisotopic Mass:
180.097g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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