5-methyl-4-nitrothiophene-2-carboxylic acid

5-methyl-4-nitrothiophene-2-carboxylic acid

CAS: 36050-35-8

Formula: C6H5NO4S

SMILES: CC1=C(C=C(S1)C(O)=O)[N+]([O-])=O

IUPAC: 5-methyl-4-nitrothiophene-2-carboxylic acid

InChI: InChI=1S/C6H5NO4S/c1-3-4(7(10)11)2-5(12-3)6(8)9/h2H,1H3,(H,8,9)

Composition: C (38.50%), H (2.69%), N (7.48%), O (34.19%), S (17.13%)

Molar Mass: 187.17

Atom Count: 17

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	186.993928819
Formal Charge	0
FSP3	0.17
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	HUDBBNDAVUUGEF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	41.58
Topological Polar Surface Area	80.44
Polarizability	15.26
Ring Count	1
Rotatable Bond Count	2

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