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89812-70-4 | Benzenecarbothioic acid, 2,4,6-trimethyl-, S-butyl ester
CAS No: 89812-70-4 Catalog No: AG003ZAL MDL No:
Product Description
Catalog Number:
AG003ZAL
Chemical Name:
Benzenecarbothioic acid, 2,4,6-trimethyl-, S-butyl ester
CAS Number:
89812-70-4
Molecular Formula:
C14H20OS
Molecular Weight:
236.3730
IUPAC Name:
S-butyl 2,4,6-trimethylbenzenecarbothioate
InChI:
InChI=1S/C14H20OS/c1-5-6-7-16-14(15)13-11(3)8-10(2)9-12(13)4/h8-9H,5-7H2,1-4H3
InChI Key:
KHSOUQFSWLACHO-UHFFFAOYSA-N
SMILES:
CCCCSC(=O)c1c(C)cc(cc1C)C
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.123g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.373g/mol
Monoisotopic Mass:
236.123g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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