6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol

C15H29NS — CID 102729068

IUPAC6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
SMILESSCCCCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H29NS/c17-13-6-2-1-5-11-16-12-7-9-14-8-3-4-10-15(14)16/h14-15,17H,1-13H2/t14-,15-/m1/s1
InChIKeySGEQZYBKBVTEJI-HUUCEWRRSA-N
MW255.47 g/mol
LogP4.13
Rot. Bonds6

About 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol

6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol (PubChem CID 102729068) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol.

Molecular Properties

Compound Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
PubChem CID102729068
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
SMILESSCCCCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H29NS/c17-13-6-2-1-5-11-16-12-7-9-14-8-3-4-10-15(14)16/h14-15,17H,1-13H2/t14-,15-/m1/s1
InChIKeySGEQZYBKBVTEJI-HUUCEWRRSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol with MolForge

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Related Compounds

5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
CID 102729051
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
CID 105343993
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 115872657
(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727800
2-amino-6-(2-cyclopentylpyrrolidin-1-yl)-2-methylhexan-1-ol
CID 64826534
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789
4-[3-(2-cyclopentylpyrrolidin-1-yl)propoxy]piperidine
CID 63903227

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol?
The IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol (CID 102729068) is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol.
What is the SMILES notation for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol?
The canonical SMILES for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol is SCCCCCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol?
The InChIKey is SGEQZYBKBVTEJI-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H29NS/c17-13-6-2-1-5-11-16-12-7-9-14-8-3-4-10-15(14)16/h14-15,17H,1-13H2/t14-,15-/m1/s1.
What are the key properties of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol?
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol has a molecular weight of 255.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol is sourced from PubChem (CID 102729068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).