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4-methyl-3-(methylsulfanyl)benzoic acid

4-methyl-3-(methylsulfanyl)benzoic acid

CAS: 166811-59-2

Formula: C9H10O2S

SMILES: CSC1=C(C)C=CC(=C1)C(O)=O

IUPAC: 4-methyl-3-(methylsulfanyl)benzoic acid

InChI: InChI=1S/C9H10O2S/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)

Composition: C (59.32%), H (5.53%), O (17.56%), S (17.59%)

Molar Mass: 182.24

Atom Count: 22

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 182.040150736
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey MUWCACFESHJCQV-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 51.11
Topological Polar Surface Area 37.3
Polarizability 19.3
Ring Count 1
Rotatable Bond Count 2

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