5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline

C12H17NO2S — CID 135388396

IUPAC5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)S(=O)(=O)c1cccc2c1CCCN2
InChIInChI=1S/C12H17NO2S/c1-9(2)16(14,15)12-7-3-6-11-10(12)5-4-8-13-11/h3,6-7,9,13H,4-5,8H2,1-2H3
InChIKeyUKOYPAGDQXKYPX-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.23
Rot. Bonds2

About 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline

5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline (PubChem CID 135388396) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline
PubChem CID135388396
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)S(=O)(=O)c1cccc2c1CCCN2
InChIInChI=1S/C12H17NO2S/c1-9(2)16(14,15)12-7-3-6-11-10(12)5-4-8-13-11/h3,6-7,9,13H,4-5,8H2,1-2H3
InChIKeyUKOYPAGDQXKYPX-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline (CID 135388396) is 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline is CC(C)S(=O)(=O)c1cccc2c1CCCN2.
What is the InChIKey of 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is UKOYPAGDQXKYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)16(14,15)12-7-3-6-11-10(12)5-4-8-13-11/h3,6-7,9,13H,4-5,8H2,1-2H3.
What are the key properties of 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline?
5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 239.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 135388396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).