WGN

(2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid

Created:	2023-10-04
Last modified:	2024-10-09

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	0

2D diagram of WGN

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Chemical Component Summary
Name	(2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R})-3-dodecylsulfanyl-2-methyl-butanoic acid
Formula	C₁₇ H₃₄ O₂ S
Molecular Weight	302.516
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCCCCCCCCS[CH](C)[CH](C)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCSC(C)C(C)C(=O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCS[C@H](C)[C@@H](C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCS[C@H](C)[C@@H](C)C(=O)O
InChI	InChI	1.06	InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(3)15(2)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
InChIKey	InChI	1.06	YKCSGXHNGYGGRC-HZPDHXFCSA-N

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