1-phenylsulfanylisoquinoline

C15H11NS — CID 616883

IUPAC1-phenylsulfanylisoquinoline
SMILESc1ccc(Sc2nccc3ccccc23)cc1
InChIInChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-14-9-5-4-6-12(14)10-11-16-15/h1-11H
InChIKeyPKUZEHOTWNOBQJ-UHFFFAOYSA-N
MW237.33 g/mol
LogP4.39
Rot. Bonds2

About 1-phenylsulfanylisoquinoline

1-phenylsulfanylisoquinoline (PubChem CID 616883) has the molecular formula C15H11NS and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-phenylsulfanylisoquinoline.

Molecular Properties

Compound Name1-phenylsulfanylisoquinoline
PubChem CID616883
Molecular FormulaC15H11NS
Molecular Weight237.33 g/mol
Exact Mass237.06
IUPAC Name1-phenylsulfanylisoquinoline
SMILESc1ccc(Sc2nccc3ccccc23)cc1
InChIInChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-14-9-5-4-6-12(14)10-11-16-15/h1-11H
InChIKeyPKUZEHOTWNOBQJ-UHFFFAOYSA-N
XLogP4.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylisoquinoline?
The IUPAC name of 1-phenylsulfanylisoquinoline (CID 616883) is 1-phenylsulfanylisoquinoline.
What is the SMILES notation for 1-phenylsulfanylisoquinoline?
The canonical SMILES for 1-phenylsulfanylisoquinoline is c1ccc(Sc2nccc3ccccc23)cc1.
What is the InChIKey of 1-phenylsulfanylisoquinoline?
The InChIKey is PKUZEHOTWNOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-14-9-5-4-6-12(14)10-11-16-15/h1-11H.
What are the key properties of 1-phenylsulfanylisoquinoline?
1-phenylsulfanylisoquinoline has a molecular weight of 237.33 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylisoquinoline is sourced from PubChem (CID 616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).