2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone

C15H17NOS — CID 103143300

IUPAC2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
SMILESCC(C)(C)SCC(=O)c1cccc2ccncc12
InChIInChI=1S/C15H17NOS/c1-15(2,3)18-10-14(17)12-6-4-5-11-7-8-16-9-13(11)12/h4-9H,10H2,1-3H3
InChIKeyMILOGZMMNCEANX-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.95
Rot. Bonds3

About 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone

2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone (PubChem CID 103143300) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
PubChem CID103143300
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
SMILESCC(C)(C)SCC(=O)c1cccc2ccncc12
InChIInChI=1S/C15H17NOS/c1-15(2,3)18-10-14(17)12-6-4-5-11-7-8-16-9-13(11)12/h4-9H,10H2,1-3H3
InChIKeyMILOGZMMNCEANX-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.95
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-8-yl-3,3-dimethylbutan-1-one
CID 103133892
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
isoquinoline-8-carboxylate
CID 86306452
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
3-(diethylamino)-1-isoquinolin-8-ylpropan-1-one
CID 103143337
2-(4-aminopiperidin-1-yl)-1-isoquinolin-8-ylethanone
CID 103133386
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone (CID 103143300) is 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone is CC(C)(C)SCC(=O)c1cccc2ccncc12.
What is the InChIKey of 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone?
The InChIKey is MILOGZMMNCEANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-15(2,3)18-10-14(17)12-6-4-5-11-7-8-16-9-13(11)12/h4-9H,10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone?
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone has a molecular weight of 259.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone is sourced from PubChem (CID 103143300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).