3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone

C17H17NOS — CID 2228740

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NOS/c1-20-16-9-5-4-8-15(16)17(19)18-11-10-13-6-2-3-7-14(13)12-18/h2-9H,10-12H2,1H3
InChIKeyNMGOADIZHKKMQD-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.61
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone (PubChem CID 2228740) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone
PubChem CID2228740
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NOS/c1-20-16-9-5-4-8-15(16)17(19)18-11-10-13-6-2-3-7-14(13)12-18/h2-9H,10-12H2,1H3
InChIKeyNMGOADIZHKKMQD-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone (CID 2228740) is 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone?
The InChIKey is NMGOADIZHKKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-20-16-9-5-4-8-15(16)17(19)18-11-10-13-6-2-3-7-14(13)12-18/h2-9H,10-12H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone has a molecular weight of 283.40 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 2228740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).