1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C9H17NO3S — CID 58391764

IUPAC1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESOOOSN1CCCC2CCCCC21
InChIInChI=1S/C9H17NO3S/c11-12-13-14-10-7-3-5-8-4-1-2-6-9(8)10/h8-9,11H,1-7H2
InChIKeyQEHMMMRFMLRCON-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.63
Rot. Bonds3

About 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58391764) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58391764
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESOOOSN1CCCC2CCCCC21
InChIInChI=1S/C9H17NO3S/c11-12-13-14-10-7-3-5-8-4-1-2-6-9(8)10/h8-9,11H,1-7H2
InChIKeyQEHMMMRFMLRCON-UHFFFAOYSA-N
XLogP2.63
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(dichloro)silane
CID 173270803
1,2,3,5,6,6a,7,8,9,10,10a,10b-dodecahydropyrrolo[2,1-a]isoquinoline
CID 56997162
(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
CID 147803814
CID 147803814
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)cyclooctan-1-ol
CID 65319710
1-cyclopentyl-2-(2-cyclopentylpyrrolidin-1-yl)ethanol
CID 104752736
bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-dimethoxysilane
CID 10959523
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)cycloheptan-1-ol
CID 65324416
N'-cyclohexyl-2-cyclopentylpyrrolidine-1-carboximidamide
CID 62361646

Frequently Asked Questions

What is the IUPAC name of 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58391764) is 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is OOOSN1CCCC2CCCCC21.
What is the InChIKey of 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is QEHMMMRFMLRCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c11-12-13-14-10-7-3-5-8-4-1-2-6-9(8)10/h8-9,11H,1-7H2.
What are the key properties of 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 219.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanylsulfanyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58391764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).