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

C12H22ClNO2S — CID 43654484

IUPAC1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(CCCCl)N1CCCC2CCCCC21
InChIInChI=1S/C12H22ClNO2S/c13-8-4-10-17(15,16)14-9-3-6-11-5-1-2-7-12(11)14/h11-12H,1-10H2
InChIKeyRWXZWISAEJBZRP-UHFFFAOYSA-N
MW279.83 g/mol
LogP2.60
Rot. Bonds4

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

1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 43654484) has the molecular formula C12H22ClNO2S and a molecular weight of 279.83 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID43654484
Molecular FormulaC12H22ClNO2S
Molecular Weight279.83 g/mol
Exact Mass279.11
IUPAC Name1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(CCCCl)N1CCCC2CCCCC21
InChIInChI=1S/C12H22ClNO2S/c13-8-4-10-17(15,16)14-9-3-6-11-5-1-2-7-12(11)14/h11-12H,1-10H2
InChIKeyRWXZWISAEJBZRP-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 61409661
1-(3-chloro-2-methylpropyl)sulfonyl-2-cyclopentylpyrrolidine
CID 79585341
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
CID 65319025
1-(3-chloropropylsulfonyl)-2-ethylazepane
CID 104691218
N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine
CID 82751542
(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726522
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
CID 66794420

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 43654484) is 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(CCCCl)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is RWXZWISAEJBZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2S/c13-8-4-10-17(15,16)14-9-3-6-11-5-1-2-7-12(11)14/h11-12H,1-10H2.
What are the key properties of 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 279.83 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 43654484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).