2-isoquinolin-1-ylsulfanyl-1-phenylethanone

C17H13NOS — CID 2141533

IUPAC2-isoquinolin-1-ylsulfanyl-1-phenylethanone
SMILESO=C(CSc1nccc2ccccc12)c1ccccc1
InChIInChI=1S/C17H13NOS/c19-16(14-7-2-1-3-8-14)12-20-17-15-9-5-4-6-13(15)10-11-18-17/h1-11H,12H2
InChIKeyGFGKLSCINXIHNH-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.21
Rot. Bonds4

About 2-isoquinolin-1-ylsulfanyl-1-phenylethanone

2-isoquinolin-1-ylsulfanyl-1-phenylethanone (PubChem CID 2141533) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-isoquinolin-1-ylsulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-isoquinolin-1-ylsulfanyl-1-phenylethanone
PubChem CID2141533
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name2-isoquinolin-1-ylsulfanyl-1-phenylethanone
SMILESO=C(CSc1nccc2ccccc12)c1ccccc1
InChIInChI=1S/C17H13NOS/c19-16(14-7-2-1-3-8-14)12-20-17-15-9-5-4-6-13(15)10-11-18-17/h1-11H,12H2
InChIKeyGFGKLSCINXIHNH-UHFFFAOYSA-N
XLogP4.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-ylsulfanyl-1-phenylethanone?
The IUPAC name of 2-isoquinolin-1-ylsulfanyl-1-phenylethanone (CID 2141533) is 2-isoquinolin-1-ylsulfanyl-1-phenylethanone.
What is the SMILES notation for 2-isoquinolin-1-ylsulfanyl-1-phenylethanone?
The canonical SMILES for 2-isoquinolin-1-ylsulfanyl-1-phenylethanone is O=C(CSc1nccc2ccccc12)c1ccccc1.
What is the InChIKey of 2-isoquinolin-1-ylsulfanyl-1-phenylethanone?
The InChIKey is GFGKLSCINXIHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c19-16(14-7-2-1-3-8-14)12-20-17-15-9-5-4-6-13(15)10-11-18-17/h1-11H,12H2.
What are the key properties of 2-isoquinolin-1-ylsulfanyl-1-phenylethanone?
2-isoquinolin-1-ylsulfanyl-1-phenylethanone has a molecular weight of 279.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylsulfanyl-1-phenylethanone is sourced from PubChem (CID 2141533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).