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2-methyl-1-benzothiophene-3-carboxylic acid

2-methyl-1-benzothiophene-3-carboxylic acid

CAS: 17375-82-5

Formula: C10H8O2S

SMILES: CC1=C(C(O)=O)C2=CC=CC=C2S1

IUPAC: 2-methyl-1-benzothiophene-3-carboxylic acid

InChI: InChI=1S/C10H8O2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,11,12)

Composition: C (62.48%), H (4.19%), O (16.65%), S (16.68%)

Molar Mass: 192.23

Atom Count: 21

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 192.024500672
Formal Charge 0
FSP3 0.1
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey AFUYTLSLJWHYSV-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 51.71
Topological Polar Surface Area 37.3
Polarizability 20.59
Ring Count 2
Rotatable Bond Count 1

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