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

C14H27NS — CID 102729051

IUPAC5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
SMILESSCCCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H27NS/c16-12-5-1-4-10-15-11-6-8-13-7-2-3-9-14(13)15/h13-14,16H,1-12H2/t13-,14-/m1/s1
InChIKeyMATMCLATMBYCFU-ZIAGYGMSSA-N
MW241.44 g/mol
LogP3.74
Rot. Bonds5

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

5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol (PubChem CID 102729051) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol.

Molecular Properties

Compound Name5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
PubChem CID102729051
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
SMILESSCCCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H27NS/c16-12-5-1-4-10-15-11-6-8-13-7-2-3-9-14(13)15/h13-14,16H,1-12H2/t13-,14-/m1/s1
InChIKeyMATMCLATMBYCFU-ZIAGYGMSSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.74
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 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
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 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol?
The IUPAC name of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol (CID 102729051) is 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol.
What is the SMILES notation for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol?
The canonical SMILES for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol is SCCCCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol?
The InChIKey is MATMCLATMBYCFU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H27NS/c16-12-5-1-4-10-15-11-6-8-13-7-2-3-9-14(13)15/h13-14,16H,1-12H2/t13-,14-/m1/s1.
What are the key properties of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol?
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol has a molecular weight of 241.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol is sourced from PubChem (CID 102729051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).