(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one

C11H13NOS — CID 54101567

IUPAC(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCS[C@@H]1C(=O)NC(C)c2ccccc21
InChIInChI=1S/C11H13NOS/c1-7-8-5-3-4-6-9(8)10(14-2)11(13)12-7/h3-7,10H,1-2H3,(H,12,13)/t7?,10-/m0/s1
InChIKeyNAVOUBZGEUODJW-MHPPCMCBSA-N
MW207.30 g/mol
LogP2.28
Rot. Bonds1

About (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one

(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 54101567) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID54101567
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCS[C@@H]1C(=O)NC(C)c2ccccc21
InChIInChI=1S/C11H13NOS/c1-7-8-5-3-4-6-9(8)10(14-2)11(13)12-7/h3-7,10H,1-2H3,(H,12,13)/t7?,10-/m0/s1
InChIKeyNAVOUBZGEUODJW-MHPPCMCBSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one (CID 54101567) is (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one is CS[C@@H]1C(=O)NC(C)c2ccccc21.
What is the InChIKey of (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is NAVOUBZGEUODJW-MHPPCMCBSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7-8-5-3-4-6-9(8)10(14-2)11(13)12-7/h3-7,10H,1-2H3,(H,12,13)/t7?,10-/m0/s1.
What are the key properties of (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 207.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 54101567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).