36U

(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

Created:	2014-06-26
Last modified:	2014-07-16

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1 entries where 36U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	12

2D diagram of 36U

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Chemical Component Summary
Name	(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
Systematic Name (OpenEye OEToolkits)	(5S)-5-[2,6-bis(chloranyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-oxidanyl-cyclohex-2-en-1-one
Formula	C₁₈ H₁₃ Cl₃ O₂ S
Molecular Weight	399.719
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)cccc3Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(cccc3Cl)Cl)O)Cl
Canonical SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)SC2=C(C[C@@H](CC2=O)c3c(cccc3Cl)Cl)O)Cl
InChI	InChI	1.03	InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
InChIKey	InChI	1.03	WOBNNXBIQRYYDO-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	75815443

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