7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline

C10H13NO2S — CID 23336575

IUPAC7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C10H13NO2S/c1-14(12,13)10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3
InChIKeyNGBCJESOVZUCBJ-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.74
Rot. Bonds1

About 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline

7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 23336575) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID23336575
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C10H13NO2S/c1-14(12,13)10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3
InChIKeyNGBCJESOVZUCBJ-UHFFFAOYSA-N
XLogP0.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline (CID 23336575) is 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NGBCJESOVZUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-14(12,13)10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 211.29 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 23336575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).