4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline

C12H17NO2S — CID 115104486

IUPAC4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCS(=O)(=O)CC1CCNc2ccccc21
InChIInChI=1S/C12H17NO2S/c1-2-16(14,15)9-10-7-8-13-12-6-4-3-5-11(10)12/h3-6,10,13H,2,7-9H2,1H3
InChIKeyAXAGRSOZVWUDQR-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.02
Rot. Bonds3

About 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline

4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 115104486) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID115104486
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCS(=O)(=O)CC1CCNc2ccccc21
InChIInChI=1S/C12H17NO2S/c1-2-16(14,15)9-10-7-8-13-12-6-4-3-5-11(10)12/h3-6,10,13H,2,7-9H2,1H3
InChIKeyAXAGRSOZVWUDQR-UHFFFAOYSA-N
XLogP2.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline (CID 115104486) is 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline is CCS(=O)(=O)CC1CCNc2ccccc21.
What is the InChIKey of 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is AXAGRSOZVWUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-16(14,15)9-10-7-8-13-12-6-4-3-5-11(10)12/h3-6,10,13H,2,7-9H2,1H3.
What are the key properties of 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 239.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 115104486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).