1-isocyanato-3-(methylsulfanyl)benzene

1-isocyanato-3-(methylsulfanyl)benzene

CAS: 28479-19-8

Formula: C8H7NOS

SMILES: CSC1=CC=CC(=C1)N=C=O

IUPAC: 1-isocyanato-3-(methylsulfanyl)benzene

InChI: InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3

Composition: C (58.16%), H (4.27%), N (8.48%), O (9.68%), S (19.41%)

Molar Mass: 165.21

Atom Count: 18

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	165.024835023
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	BKJABLMNBSVKCV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.89
Topological Polar Surface Area	29.43
Polarizability	17.52
Ring Count	1
Rotatable Bond Count	2

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