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1-(isothiocyanatomethyl)-4-methoxybenzene

1-(isothiocyanatomethyl)-4-methoxybenzene

CAS: 3694-57-3

Formula: C9H9NOS

SMILES: COC1=CC=C(CN=C=S)C=C1

IUPAC: 1-(isothiocyanatomethyl)-4-methoxybenzene

InChI: InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

Composition: C (60.31%), H (5.06%), N (7.81%), O (8.93%), S (17.89%)

Molar Mass: 179.24

Atom Count: 21

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 179.040485088
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey IMFQYAJJXFXVMM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.4
Topological Polar Surface Area 21.59
Polarizability 20.41
Ring Count 1
Rotatable Bond Count 3

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