1-p-Menthene-8-thiol

Details

• Internal ID: bbb2292e-8eec-469b-a2f2-cf39b5a6d55e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
• SMILES (Canonical): CC1=CCC(CC1)C(C)(C)S
• SMILES (Isomeric): CC1=CCC(CC1)C(C)(C)S
• InChI: InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
• InChI Key: ZQPCOAKGRYBBMR-UHFFFAOYSA-N
• Popularity: 43 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈S
• Molecular Weight: 170.32 g/mol
• Exact Mass: 170.11292175 g/mol
• Topological Polar Surface Area (TPSA): 1.00 Ų
• XlogP: 2.80

Synonyms

• 71159-90-5
• 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
• 1-p-menthen-8-thiol
• P-Menth-1-en-8-thiol
• FEMA No. 3700
• alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
• p-menth-1-ene-8-thiol
• 7AT54D0N8R
• 3-Cyclohexene-1-methanethiol, .alpha.,.alpha.,4-trimethyl-
• grapefruit mercaptan
• alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanethiol
• UNII-7AT54D0N8R
• EINECS 275-223-1
• EINECS 280-191-7
• p-1-Menthen-8-thiol
• p-1-Menthene-8-thiol
• 8-Mercapto-p-menth-1-ene
• SCHEMBL114630
• 3-Cyclohexene-1-methanethiol, alpha,alpha,4-trimethyl-
• DTXSID1052458
• FEMA 3700
• (1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
• CHEBI:184430
• AKOS006290100
• 1-P-MENTHENE-8-THIOL [FHFI]
• (+/-)-1-P-MENTHENE-8-THIOL
• 1-P-MENTHENE-8-THIOL, (+/-)-
• 2-(4-methylcyclohex-1-enyl)propane-2-thiol
• A9339
• FT-0655519
• |A,|A,4-trimethylcyclohex-3-ene-1-methanethiol
• 4-(1-Mercapto-1-methylethyl)-1-methylcyclohexene
• 2-(4-METHYLCYCLOHEX-3-ENYL)PROPANE-2-THIOL
• a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9CI
• Q26220987
• .ALPHA.,.ALPHA.,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHANETHIOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.09%	97.25%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.38%	90.93%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.12%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.45%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.14%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.71%	93.99%
CHEMBL1871	P10275	Androgen Receptor	82.78%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.82%	96.09%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 6427135
• LOTUS: LTS0161482
• wikiData: Q26220987