1-p-MENTHENE-8-THIOL
PubChem CID: 6427135
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| Compound Synonyms | 1-p-Menthene-8-thiol, 71159-90-5, 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol, 1-p-menthen-8-thiol, P-Menth-1-en-8-thiol, grapefruit mercaptan, FEMA No. 3700, p-menth-1-ene-8-thiol, alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol, 7AT54D0N8R, EINECS 275-223-1, EINECS 280-191-7, 3-Cyclohexene-1-methanethiol, .alpha.,.alpha.,4-trimethyl-, alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanethiol, 1-P-MENTHENE-8-THIOL [FHFI], 3-Cyclohexene-1-methanethiol, alpha,alpha,4-trimethyl-, (1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol, (+/-)-1-P-MENTHENE-8-THIOL, 1-P-MENTHENE-8-THIOL, (+/-)-, 2-(4-METHYLCYCLOHEX-3-ENYL)PROPANE-2-THIOL, .ALPHA.,.ALPHA.,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHANETHIOL, UNII-7AT54D0N8R, p-1-Menthen-8-thiol, p-1-Menthene-8-thiol, 8-Mercapto-p-menth-1-ene, SCHEMBL114630, DTXSID1052458, FEMA 3700, CHEBI:184430, AKOS006290100, FT148465, NS00020877, ?,?,4-Trimethyl-3-cyclohexene-1-methanethiol, H27317, 2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol, , 4-(1-Mercapto-1-methylethyl)-1-methylcyclohexene, a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9CI, Q26220987, 275-223-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCCC6))CS)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Powerful flavour constituent of grapefruit juice detectable at 10?4 ppb (equiv. to 10?4 mg per ton of water). p-Menth-1-ene-8-thiol is found in citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18S |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | ZQPCOAKGRYBBMR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-p-menthen-8-thiol, 1-p-menthene-8-thiol, 3-Cyclohexene-1-methanethiol, alpha,alpha,4-trimethyl-, 4-(1-Mercapto-1-methylethyl)-1-methylcyclohexene, 8-Mercapto-p-menth-1-ene, a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9CI, alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanethiol, alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol, FEMA 3700, p-1-menthen-8-thiol, p-1-menthene-8-thiol, P-Menth-1-en-8-thiol, 1-P-Menthen-8-thiol, 1-P-Menthene-8-thiol, 4-(1-mercapto-1-Methylethyl)-1-methylcyclohexene, 8-mercapto-P-Menth-1-ene, a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9ci, P-1-Menthen-8-thiol, P-1-Menthene-8-thiol, p-menthene-8-thiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CS |
| Compound Name | 1-p-MENTHENE-8-THIOL |
| Kingdom | Organic compounds |
| Exact Mass | 170.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.113 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 170.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 |
| Smiles | CC1=CCC(CC1)C(C)(C)S |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712279