B6X
Summary
Name: | (3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid |
Formula: | C11 H20 O4 S |
Formal charge: | 0 |
Formula weight: | 248.339 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid |
OpenEye OEToolkits | 2.0.6 | (3~{R})-3-(2-hydroxy-2-oxoethylsulfanyl)nonanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CSC(CC(=O)O)CCCCCC |
InChI | InChI | 1.03 | InChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1 |
InChIKey | InChI | 1.03 | YVPPUISYPJOKND-SECBINFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC[C@H](CC(O)=O)SCC(O)=O |
SMILES | CACTVS | 3.385 | CCCCCC[CH](CC(O)=O)SCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCC[C@H](CC(=O)O)SCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCC(CC(=O)O)SCC(=O)O |