3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

CAS: 188240-63-3

Formula: C9H9BrO2S

SMILES: OC(=O)C1=C2CCCCC2=C(Br)S1

IUPAC: 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

InChI: InChI=1S/C9H9BrO2S/c10-8-6-4-2-1-3-5(6)7(13-8)9(11)12/h1-4H2,(H,11,12)

Composition: C (41.40%), H (3.47%), Br (30.60%), O (12.25%), S (12.28%)

Molar Mass: 261.13

Atom Count: 22

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	259.950664
Formal Charge	0
FSP3	0.44
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	GTEYDYFYADFBHL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.47
Topological Polar Surface Area	37.3
Polarizability	20.86
Ring Count	2
Rotatable Bond Count	1

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