ethyl 4-chloro-3-(cyanosulfanyl)benzoate

ethyl 4-chloro-3-(cyanosulfanyl)benzoate

CAS: 1822845-57-7

Formula: C10H8ClNO2S

SMILES: CCOC(=O)C1=CC(SC#N)=C(Cl)C=C1

IUPAC: ethyl 4-chloro-3-(cyanosulfanyl)benzoate

InChI: InChI=1S/C10H8ClNO2S/c1-2-14-10(13)7-3-4-8(11)9(5-7)15-6-12/h3-5H,2H2,1H3

Composition: C (49.70%), H (3.34%), Cl (14.67%), N (5.80%), O (13.24%), S (13.26%)

Molar Mass: 241.69

Atom Count: 23

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	240.9964274
Formal Charge	0
FSP3	0.2
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	RXHHQCIVMUFZRK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.5
Topological Polar Surface Area	50.09
Polarizability	23.28
Ring Count	1
Rotatable Bond Count	4

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