4-phenylsulfanylisoquinoline

C15H11NS — CID 3771316

IUPAC4-phenylsulfanylisoquinoline
SMILESc1ccc(Sc2cncc3ccccc23)cc1
InChIInChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-16-10-12-6-4-5-9-14(12)15/h1-11H
InChIKeyASKMIGSIGYTPAT-UHFFFAOYSA-N
MW237.33 g/mol
LogP4.39
Rot. Bonds2

About 4-phenylsulfanylisoquinoline

4-phenylsulfanylisoquinoline (PubChem CID 3771316) has the molecular formula C15H11NS and a molecular weight of 237.33 g/mol. Its IUPAC name is 4-phenylsulfanylisoquinoline.

Molecular Properties

Compound Name4-phenylsulfanylisoquinoline
PubChem CID3771316
Molecular FormulaC15H11NS
Molecular Weight237.33 g/mol
Exact Mass237.06
IUPAC Name4-phenylsulfanylisoquinoline
SMILESc1ccc(Sc2cncc3ccccc23)cc1
InChIInChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-16-10-12-6-4-5-9-14(12)15/h1-11H
InChIKeyASKMIGSIGYTPAT-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 4-phenylsulfanylisoquinoline?
The IUPAC name of 4-phenylsulfanylisoquinoline (CID 3771316) is 4-phenylsulfanylisoquinoline.
What is the SMILES notation for 4-phenylsulfanylisoquinoline?
The canonical SMILES for 4-phenylsulfanylisoquinoline is c1ccc(Sc2cncc3ccccc23)cc1.
What is the InChIKey of 4-phenylsulfanylisoquinoline?
The InChIKey is ASKMIGSIGYTPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-16-10-12-6-4-5-9-14(12)15/h1-11H.
What are the key properties of 4-phenylsulfanylisoquinoline?
4-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 4-phenylsulfanylisoquinoline is sourced from PubChem (CID 3771316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).