1-Methoxyhexane-3-thiol

Details

• Internal ID: d43d8d58-03ec-419f-98af-a163eab8542b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 1-methoxyhexane-3-thiol
• SMILES (Canonical): CCCC(CCOC)S
• SMILES (Isomeric): CCCC(CCOC)S
• InChI: InChI=1S/C7H16OS/c1-3-4-7(9)5-6-8-2/h7,9H,3-6H2,1-2H3
• InChI Key: GTDLILFCRHJTRW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆OS
• Molecular Weight: 148.27 g/mol
• Exact Mass: 148.09218630 g/mol
• Topological Polar Surface Area (TPSA): 10.20 Ų
• XlogP: 2.00

Synonyms

• 94291-50-6
• 3-Hexanethiol, 1-methoxy-
• YG215SEW5T
• EINECS 304-874-7
• DTXSID9052636
• RefChem:433584
• DTXCID6031209
• 1-Methoxyhexane-3-thiol, (+-)-
• (+-)-1-METHOXYHEXANE-3-THIOL
• 304-874-7
• UNII-YG215SEW5T
• 1-Methoxyhexane-3-thiol, (+/-)-
• (+/-)-1-methoxyhexane-3-thiol
• SCHEMBL5163671
• (.+/-.)-1-Methoxyheptane-3-thiol
• NS00012830
• Q27294501

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	92.06%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.15%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	86.44%	87.45%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.47%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.38%	94.45%

Plants that contains it

• Salvia sclarea

Cross-Links

• PubChem: 3024273
• LOTUS: LTS0057647
• wikiData: Q27294501