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132381-69-2 | Propanethioic acid, 2,2-dimethyl-, S-(2-phenylethyl) ester
CAS No: 132381-69-2 Catalog No: AG0010LT MDL No:
Product Description
Catalog Number:
AG0010LT
Chemical Name:
Propanethioic acid, 2,2-dimethyl-, S-(2-phenylethyl) ester
CAS Number:
132381-69-2
Molecular Formula:
C13H18OS
Molecular Weight:
222.3464
IUPAC Name:
S-(2-phenylethyl) 2,2-dimethylpropanethioate
InChI:
InChI=1S/C13H18OS/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChI Key:
BRKUDNAWZCWCCT-UHFFFAOYSA-N
SMILES:
O=C(C(C)(C)C)SCCc1ccccc1
Properties
Complexity:
199
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.108g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.346g/mol
Monoisotopic Mass:
222.108g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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