1-methyl-6-methylsulfonylisoquinoline

C11H11NO2S — CID 125457788

IUPAC1-methyl-6-methylsulfonylisoquinoline
SMILESCc1nccc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C11H11NO2S/c1-8-11-4-3-10(15(2,13)14)7-9(11)5-6-12-8/h3-7H,1-2H3
InChIKeyMDSWIFBPAUCEJI-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.95
Rot. Bonds1

About 1-methyl-6-methylsulfonylisoquinoline

1-methyl-6-methylsulfonylisoquinoline (PubChem CID 125457788) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-methyl-6-methylsulfonylisoquinoline.

Molecular Properties

Compound Name1-methyl-6-methylsulfonylisoquinoline
PubChem CID125457788
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1-methyl-6-methylsulfonylisoquinoline
SMILESCc1nccc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C11H11NO2S/c1-8-11-4-3-10(15(2,13)14)7-9(11)5-6-12-8/h3-7H,1-2H3
InChIKeyMDSWIFBPAUCEJI-UHFFFAOYSA-N
XLogP1.95
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-dimethylisoquinoline;ethane
CID 156751069
6-bromo-1-methylisoquinoline
CID 74889121
1,6,7-trimethylisoquinoline
CID 138751801
(1-methylisoquinolin-6-yl)methanol
CID 117277021
2-methyl-6-methylsulfonylnaphthalene-1,3-diol
CID 174311732
6-methylsulfonyl-2H-isoquinolin-1-one
CID 42609186
7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene
CID 58411348
ethane;6-methylsulfonylquinoline
CID 156875641
4-bromo-6-methylsulfonylquinoline
CID 131700001
1-methyl-6-(trifluoromethoxy)isoquinoline
CID 91053898
ethane;6-methylsulfonylquinoxaline
CID 156875754
7-methyl-6-methylsulfonylisoquinolin-1-amine
CID 20773271

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-methylsulfonylisoquinoline?
The IUPAC name of 1-methyl-6-methylsulfonylisoquinoline (CID 125457788) is 1-methyl-6-methylsulfonylisoquinoline.
What is the SMILES notation for 1-methyl-6-methylsulfonylisoquinoline?
The canonical SMILES for 1-methyl-6-methylsulfonylisoquinoline is Cc1nccc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of 1-methyl-6-methylsulfonylisoquinoline?
The InChIKey is MDSWIFBPAUCEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8-11-4-3-10(15(2,13)14)7-9(11)5-6-12-8/h3-7H,1-2H3.
What are the key properties of 1-methyl-6-methylsulfonylisoquinoline?
1-methyl-6-methylsulfonylisoquinoline has a molecular weight of 221.28 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-methylsulfonylisoquinoline is sourced from PubChem (CID 125457788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).