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1-ethyl-2-isothiocyanato-3-methylbenzene

1-ethyl-2-isothiocyanato-3-methylbenzene

CAS: 66609-04-9

Formula: C10H11NS

SMILES: CCC1=CC=CC(C)=C1N=C=S

IUPAC: 1-ethyl-2-isothiocyanato-3-methylbenzene

InChI: InChI=1S/C10H11NS/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3

Composition: C (67.76%), H (6.26%), N (7.90%), S (18.09%)

Molar Mass: 177.27

Atom Count: 23

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 177.061220532
Formal Charge 0
FSP3 0.3
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 0
InChIKey IPCSOFYQRXYMDN-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 57.8
Topological Polar Surface Area 12.36
Polarizability 21.44
Ring Count 1
Rotatable Bond Count 2

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