Temporary LOTUS id | LTS0168527 |
Name | Thymol |
Canonical SMILES | Cc1ccc(C(C)C)c(O)c1 |
2D SMILES | Cc1ccc(C(C)C)c(O)c1 |
IUPAC name | 5-methyl-2-(propan-2-yl)phenol |
InChI | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 |
InChIKey | MGSRCZKZVOBKFT-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccccc1 |
Pathway | Superclass | Class |
Terpenoids | Monoterpenoids | Menthane monoterpenoids |
Total atom number | 25 |
Heavy atom number | 11 |
Bond count | 11 |
Number of carbons | 10 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 1 |
Alogp | 3.24 |
Alogp2 | 10.52 |
Apol | 27.7371 |
Bpol | 15.3049 |
EccentricConnectivityIndexDescriptor | 95 |
FmfDescriptor | 0.5455 |
Fsp3 | 0.4 |
FragmentComplexityDescriptor | 515.01 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 150 |
Xlogp | 3.247 |
ZagrebIndex | 52 |
TopoPSA | 20.23 |