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868614-27-1 | Benzeneacetic acid, 4-(cyclopropylthio)-
CAS No: 868614-27-1 Catalog No: AG004PJF MDL No:MFCD20484983
Product Description
Catalog Number:
AG004PJF
Chemical Name:
Benzeneacetic acid, 4-(cyclopropylthio)-
CAS Number:
868614-27-1
Molecular Formula:
C11H12O2S
Molecular Weight:
208.2768
MDL Number:
MFCD20484983
IUPAC Name:
2-(4-cyclopropylsulfanylphenyl)acetic acid
InChI:
InChI=1S/C11H12O2S/c12-11(13)7-8-1-3-9(4-2-8)14-10-5-6-10/h1-4,10H,5-7H2,(H,12,13)
InChI Key:
NQHUDEQPAAWIFS-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc(cc1)SC1CC1
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.056g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.275g/mol
Monoisotopic Mass:
208.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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