1-(4-chlorophenyl)sulfanylisoquinoline

C15H10ClNS — CID 154697600

IUPAC1-(4-chlorophenyl)sulfanylisoquinoline
SMILESClc1ccc(Sc2nccc3ccccc23)cc1
InChIInChI=1S/C15H10ClNS/c16-12-5-7-13(8-6-12)18-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H
InChIKeyDYUVDKPKMIBUKJ-UHFFFAOYSA-N
MW271.77 g/mol
LogP5.04
Rot. Bonds2

About 1-(4-chlorophenyl)sulfanylisoquinoline

1-(4-chlorophenyl)sulfanylisoquinoline (PubChem CID 154697600) has the molecular formula C15H10ClNS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanylisoquinoline.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanylisoquinoline
PubChem CID154697600
Molecular FormulaC15H10ClNS
Molecular Weight271.77 g/mol
Exact Mass271.02
IUPAC Name1-(4-chlorophenyl)sulfanylisoquinoline
SMILESClc1ccc(Sc2nccc3ccccc23)cc1
InChIInChI=1S/C15H10ClNS/c16-12-5-7-13(8-6-12)18-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H
InChIKeyDYUVDKPKMIBUKJ-UHFFFAOYSA-N
XLogP5.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.77
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanylisoquinoline?
The IUPAC name of 1-(4-chlorophenyl)sulfanylisoquinoline (CID 154697600) is 1-(4-chlorophenyl)sulfanylisoquinoline.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanylisoquinoline?
The canonical SMILES for 1-(4-chlorophenyl)sulfanylisoquinoline is Clc1ccc(Sc2nccc3ccccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanylisoquinoline?
The InChIKey is DYUVDKPKMIBUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNS/c16-12-5-7-13(8-6-12)18-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H.
What are the key properties of 1-(4-chlorophenyl)sulfanylisoquinoline?
1-(4-chlorophenyl)sulfanylisoquinoline has a molecular weight of 271.77 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanylisoquinoline is sourced from PubChem (CID 154697600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).