259

1-(methylsulfanyl)-4-nitrobenzene

Created:	2007-10-02
Last modified:	2011-06-04

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1 entries where 259 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of 259

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Chemical Component Summary
Name	1-(methylsulfanyl)-4-nitrobenzene
Systematic Name (OpenEye OEToolkits)	1-methylsulfanyl-4-nitro-benzene
Formula	C₇ H₇ N O₂ S
Molecular Weight	169.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	methyl 4-nitrophenyl sulfide
SMILES	CACTVS	3.341	CSc1ccc(cc1)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	CSc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	CSc1ccc(cc1)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CSc1ccc(cc1)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey	InChI	1.03	NEZGPRYOJVPJKL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	96109
ChEMBL	CHEMBL459036

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