1-isoquinolin-5-yl-2-methylsulfanylethanone

C12H11NOS — CID 62813335

IUPAC1-isoquinolin-5-yl-2-methylsulfanylethanone
SMILESCSCC(=O)c1cccc2cnccc12
InChIInChI=1S/C12H11NOS/c1-15-8-12(14)11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3
InChIKeyQGCBMPYMPXWJRA-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.78
Rot. Bonds3

About 1-isoquinolin-5-yl-2-methylsulfanylethanone

1-isoquinolin-5-yl-2-methylsulfanylethanone (PubChem CID 62813335) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-methylsulfanylethanone
PubChem CID62813335
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name1-isoquinolin-5-yl-2-methylsulfanylethanone
SMILESCSCC(=O)c1cccc2cnccc12
InChIInChI=1S/C12H11NOS/c1-15-8-12(14)11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3
InChIKeyQGCBMPYMPXWJRA-UHFFFAOYSA-N
XLogP2.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
1-isoquinolin-5-yl-2-pyridin-2-ylethanone
CID 62812997
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-methylsulfanylethanone?
The IUPAC name of 1-isoquinolin-5-yl-2-methylsulfanylethanone (CID 62813335) is 1-isoquinolin-5-yl-2-methylsulfanylethanone.
What is the SMILES notation for 1-isoquinolin-5-yl-2-methylsulfanylethanone?
The canonical SMILES for 1-isoquinolin-5-yl-2-methylsulfanylethanone is CSCC(=O)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-2-methylsulfanylethanone?
The InChIKey is QGCBMPYMPXWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-15-8-12(14)11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3.
What are the key properties of 1-isoquinolin-5-yl-2-methylsulfanylethanone?
1-isoquinolin-5-yl-2-methylsulfanylethanone has a molecular weight of 217.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-methylsulfanylethanone is sourced from PubChem (CID 62813335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).