Home Other Building Blocks 2-(cyclopentylsulfanyl)-5-methylbenzoic acid

2-(cyclopentylsulfanyl)-5-methylbenzoic acid

CAS No.:
1340309-75-2
Catalog Number:
AG01A4UO
Molecular Formula:
C13H16O2S
Molecular Weight:
236.3299
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Product Description
Catalog Number:
AG01A4UO
Chemical Name:
2-(cyclopentylsulfanyl)-5-methylbenzoic acid
CAS Number:
1340309-75-2
Molecular Formula:
C13H16O2S
Molecular Weight:
236.3299
MDL Number:
MFCD18270201
IUPAC Name:
2-cyclopentylsulfanyl-5-methylbenzoic acid
InChI:
InChI=1S/C13H16O2S/c1-9-6-7-12(11(8-9)13(14)15)16-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
InChI Key:
XKYZIRKTTULULG-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)C(=O)O)SC1CCCC1
Properties
Complexity:
248  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.087g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
236.329g/mol
Monoisotopic Mass:
236.087g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Properties