1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

C13H19NO3S — CID 106778106

IUPAC1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCS(=O)(=O)CCCC1NCCc2ccc(O)cc21
InChIInChI=1S/C13H19NO3S/c1-18(16,17)8-2-3-13-12-9-11(15)5-4-10(12)6-7-14-13/h4-5,9,13-15H,2-3,6-8H2,1H3
InChIKeyPGJICQLLXOWPCK-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.40
Rot. Bonds4

About 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol (PubChem CID 106778106) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
PubChem CID106778106
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCS(=O)(=O)CCCC1NCCc2ccc(O)cc21
InChIInChI=1S/C13H19NO3S/c1-18(16,17)8-2-3-13-12-9-11(15)5-4-10(12)6-7-14-13/h4-5,9,13-15H,2-3,6-8H2,1H3
InChIKeyPGJICQLLXOWPCK-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-hexyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778410
1-ethyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 22018521
1-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106779789
1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106779751
1-(2-methylpentyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778678
4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide
CID 140995915
(7-methylsulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methanamine
CID 68565026
(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 142828365
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
1-[(1-ethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778173
(1R)-1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 96972794
7-ethyl-1-propyl-1,2,3,4-tetrahydroisoquinoline
CID 62373433

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The IUPAC name of 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol (CID 106778106) is 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol is CS(=O)(=O)CCCC1NCCc2ccc(O)cc21.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The InChIKey is PGJICQLLXOWPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18(16,17)8-2-3-13-12-9-11(15)5-4-10(12)6-7-14-13/h4-5,9,13-15H,2-3,6-8H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol has a molecular weight of 269.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol is sourced from PubChem (CID 106778106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).