TLJ

(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one

Created:	2013-09-19
Last modified:	2013-10-09

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1 entries where TLJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	0

2D diagram of TLJ

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Chemical Component Summary
Name	(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
Systematic Name (OpenEye OEToolkits)	(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-propyl-thiophen-2-one
Formula	C₁₃ H₁₈ O₂ S
Molecular Weight	238.346
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C
SMILES	CACTVS	3.385	CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
SMILES	OpenEye OEToolkits	1.7.6	CCCC1=C(C(SC1=O)(C)C=C(C)C=C)O
Canonical SMILES	CACTVS	3.385	CCCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
InChI	InChI	1.03	InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,14H,2,5,7H2,1,3-4H3/b9-8+/t13-/m1/s1
InChIKey	InChI	1.03	FWXFBNQENPGUSS-MMQHEFTJSA-N

Related Resource References

Resource Name	Reference
PubChem	135566668

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