2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline

C12H17NO2S — CID 141217654

IUPAC2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)9-8-13-7-6-11-4-2-3-5-12(11)10-13/h2-5H,6-10H2,1H3
InChIKeyCBEOCMIEYRRKPL-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.09
Rot. Bonds3

About 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline

2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 141217654) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID141217654
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)9-8-13-7-6-11-4-2-3-5-12(11)10-13/h2-5H,6-10H2,1H3
InChIKeyCBEOCMIEYRRKPL-UHFFFAOYSA-N
XLogP1.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572164
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propane-2-sulfonamide
CID 47371840
2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 86671273
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
2-ethyl-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 129100139
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-3,4-dihydro-1H-isoquinoline
CID 8896966
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (CID 141217654) is 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)CCN1CCc2ccccc2C1.
What is the InChIKey of 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CBEOCMIEYRRKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16(14,15)9-8-13-7-6-11-4-2-3-5-12(11)10-13/h2-5H,6-10H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 239.34 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141217654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).