3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one

C13H17NO3S — CID 116562104

IUPAC3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1NCCc2ccccc21
InChIInChI=1S/C13H17NO3S/c1-18(16,17)9-7-12(15)13-11-5-3-2-4-10(11)6-8-14-13/h2-5,13-14H,6-9H2,1H3
InChIKeyRSHZIQSFDBROBA-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.88
Rot. Bonds4

About 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one

3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one (PubChem CID 116562104) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
PubChem CID116562104
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1NCCc2ccccc21
InChIInChI=1S/C13H17NO3S/c1-18(16,17)9-7-12(15)13-11-5-3-2-4-10(11)6-8-14-13/h2-5,13-14H,6-9H2,1H3
InChIKeyRSHZIQSFDBROBA-UHFFFAOYSA-N
XLogP0.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561998
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
CID 65407807
1-prop-1-en-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 79177948
2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561963
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
N-(2-methoxyethyl)-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 82948210
N-cyclopropylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103308291
amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium
CID 173305762

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one (CID 116562104) is 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one is CS(=O)(=O)CCC(=O)C1NCCc2ccccc21.
What is the InChIKey of 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
The InChIKey is RSHZIQSFDBROBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(16,17)9-7-12(15)13-11-5-3-2-4-10(11)6-8-14-13/h2-5,13-14H,6-9H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one has a molecular weight of 267.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one is sourced from PubChem (CID 116562104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).