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126231-22-9 | Benzo[b]thiophene-2-carboxylic acid, 5-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-
CAS No: 126231-22-9 Catalog No: AG000SDK MDL No:MFCD03944846
Product Description
Catalog Number:
AG000SDK
Chemical Name:
Benzo[b]thiophene-2-carboxylic acid, 5-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-
CAS Number:
126231-22-9
Molecular Formula:
C13H18O2S
Molecular Weight:
238.3458
MDL Number:
MFCD03944846
IUPAC Name:
5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
InChI:
InChI=1S/C13H18O2S/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
InChI Key:
VDSYCTWGBTXSEX-UHFFFAOYSA-N
SMILES:
OC(=O)c1sc2c(c1)CC(CC2)C(C)(C)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.103g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.345g/mol
Monoisotopic Mass:
238.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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