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1-isothiocyanato-3-methylbenzene

1-isothiocyanato-3-methylbenzene

CAS: 621-30-7

Formula: C8H7NS

SMILES: CC1=CC(=CC=C1)N=C=S

IUPAC: 1-isothiocyanato-3-methylbenzene

InChI: InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

Composition: C (64.40%), H (4.73%), N (9.39%), S (21.49%)

Molar Mass: 149.21

Atom Count: 17

Heavy Atom Count: 10

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 149.029920403
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 0
InChIKey BDPQUWSFKCFOST-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 48.16
Topological Polar Surface Area 12.36
Polarizability 17.83
Ring Count 1
Rotatable Bond Count 1

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