A1CS2
Summary
| Name: | 2-[(1-methylcyclobutyl)sulfanyl]benzoic acid |
| Formula: | C12 H14 O2 S |
| Formal charge: | 0 |
| Formula weight: | 222.303 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(1-methylcyclobutyl)sulfanyl]benzoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-(1-methylcyclobutyl)sulfanylbenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1ccccc1SC1(C)CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H14O2S/c1-12(7-4-8-12)15-10-6-3-2-5-9(10)11(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,13,14) |
| InChIKey | InChI | 1.06 | TWOIOJXEZHRNEE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CCC1)Sc2ccccc2C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(CCC1)Sc2ccccc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CCC1)Sc2ccccc2C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CCC1)Sc2ccccc2C(=O)O |
