(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID: 5319026
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene, sulfane |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C10H18S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQUXIDHXURERGI-HNCPQSOCSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene, sulfane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.113 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 170.113 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 170.32 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0240902 |
| Inchi | InChI=1S/C10H16.H2S/c1-8(2)10-6-4-9(3)5-7-10, /h4,10H,1,5-7H2,2-3H3, 1H2/t10-, /m1./s1 |
| Smiles | CC1=CC[C@H](CC1)C(=C)C.S |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients