3-isothiocyanatobenzoic acid

3-isothiocyanatobenzoic acid

CAS: 2131-63-7

Formula: C8H5NO2S

SMILES: OC(=O)C1=CC(=CC=C1)N=C=S

IUPAC: 3-isothiocyanatobenzoic acid

InChI: InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)

Composition: C (53.62%), H (2.81%), N (7.82%), O (17.86%), S (17.89%)

Molar Mass: 179.19

Atom Count: 17

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	179.004099579
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	PJRBPKOOGLKPFB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.38
Topological Polar Surface Area	49.66
Polarizability	18.35
Ring Count	1
Rotatable Bond Count	2

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