4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C12H15NO2S — CID 82579762

IUPAC4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCSc1ccc2c(c1)C(C(=O)O)NCC2C
InChIInChI=1S/C12H15NO2S/c1-7-6-13-11(12(14)15)10-5-8(16-2)3-4-9(7)10/h3-5,7,11,13H,6H2,1-2H3,(H,14,15)
InChIKeyZCOWKLZQQOLNSE-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.24
Rot. Bonds2

About 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 82579762) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID82579762
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCSc1ccc2c(c1)C(C(=O)O)NCC2C
InChIInChI=1S/C12H15NO2S/c1-7-6-13-11(12(14)15)10-5-8(16-2)3-4-9(7)10/h3-5,7,11,13H,6H2,1-2H3,(H,14,15)
InChIKeyZCOWKLZQQOLNSE-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 96722266
(2S)-6-methylsulfanyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130616337
(1R)-1-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
CID 130741278
5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 167149925
7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
CID 82579811
[(1S)-6-methylsulfanyl-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 131172463
4-methylsulfanyl-2-[(3R)-pyrrolidin-3-yl]phenol
CID 131169760
6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 53408438
4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674140
6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040369
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643720

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 82579762) is 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is CSc1ccc2c(c1)C(C(=O)O)NCC2C.
What is the InChIKey of 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is ZCOWKLZQQOLNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-7-6-13-11(12(14)15)10-5-8(16-2)3-4-9(7)10/h3-5,7,11,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 82579762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).