3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline

C12H17NO2S — CID 175780251

IUPAC3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline
SMILESO=S(=O)(C1CC1)C1CNC2=CC=CCC2C1
InChIInChI=1S/C12H17NO2S/c14-16(15,10-5-6-10)11-7-9-3-1-2-4-12(9)13-8-11/h1-2,4,9-11,13H,3,5-8H2
InChIKeyYFHMMOKOEURXBG-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.39
Rot. Bonds2

About 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline

3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline (PubChem CID 175780251) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline.

Molecular Properties

Compound Name3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline
PubChem CID175780251
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline
SMILESO=S(=O)(C1CC1)C1CNC2=CC=CCC2C1
InChIInChI=1S/C12H17NO2S/c14-16(15,10-5-6-10)11-7-9-3-1-2-4-12(9)13-8-11/h1-2,4,9-11,13H,3,5-8H2
InChIKeyYFHMMOKOEURXBG-UHFFFAOYSA-N
XLogP1.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline?
The IUPAC name of 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline (CID 175780251) is 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline.
What is the SMILES notation for 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline?
The canonical SMILES for 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline is O=S(=O)(C1CC1)C1CNC2=CC=CCC2C1.
What is the InChIKey of 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline?
The InChIKey is YFHMMOKOEURXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-16(15,10-5-6-10)11-7-9-3-1-2-4-12(9)13-8-11/h1-2,4,9-11,13H,3,5-8H2.
What are the key properties of 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline?
3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline has a molecular weight of 239.34 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline is sourced from PubChem (CID 175780251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).