2XE

4-bromobenzenethiol

Created:	2014-04-04
Last modified:	2014-09-10

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1 entries where 2XE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	13
Aromatic Bond Count	6

2D diagram of 2XE

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Chemical Component Summary
Name	4-bromobenzenethiol
Systematic Name (OpenEye OEToolkits)	4-bromanylbenzenethiol
Formula	C₆ H₅ Br S
Molecular Weight	189.073
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(S)cc1
SMILES	CACTVS	3.385	Sc1ccc(Br)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1S)Br
Canonical SMILES	CACTVS	3.385	Sc1ccc(Br)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1S)Br
InChI	InChI	1.03	InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey	InChI	1.03	FTBCOQFMQSTCQQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66049
ChEMBL	CHEMBL278240

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