4NM

4-NITROPHENYL METHANETHIOL

Created:	2008-02-08
Last modified:	2011-06-04

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2 entries where 4NM is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of 4NM

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Chemical Component Summary
Name	4-NITROPHENYL METHANETHIOL
Systematic Name (OpenEye OEToolkits)	hydroxy-oxo-[4-(sulfanylmethyl)phenyl]azanium
Formula	C₇ H₈ N O₂ S
Molecular Weight	170.209
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[N+](O)c1ccc(cc1)CS
SMILES	CACTVS	3.341	O[N+](=O)c1ccc(CS)cc1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CS)[N+](=O)O
Canonical SMILES	CACTVS	3.341	O[N+](=O)c1ccc(CS)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CS)[N+](=O)O
InChI	InChI	1.03	InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4H,5H2,(H-,9,10,11)/p+1
InChIKey	InChI	1.03	OTHKGVFNUSHUQO-UHFFFAOYSA-O

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.