4-benzylsulfanyl-7-chloroisoquinoline

C16H12ClNS — CID 170733571

IUPAC4-benzylsulfanyl-7-chloroisoquinoline
SMILESClc1ccc2c(SCc3ccccc3)cncc2c1
InChIInChI=1S/C16H12ClNS/c17-14-6-7-15-13(8-14)9-18-10-16(15)19-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyZOGQSBPGQNQNIL-UHFFFAOYSA-N
MW285.80 g/mol
LogP5.18
Rot. Bonds3

About 4-benzylsulfanyl-7-chloroisoquinoline

4-benzylsulfanyl-7-chloroisoquinoline (PubChem CID 170733571) has the molecular formula C16H12ClNS and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-benzylsulfanyl-7-chloroisoquinoline.

Molecular Properties

Compound Name4-benzylsulfanyl-7-chloroisoquinoline
PubChem CID170733571
Molecular FormulaC16H12ClNS
Molecular Weight285.80 g/mol
Exact Mass285.04
IUPAC Name4-benzylsulfanyl-7-chloroisoquinoline
SMILESClc1ccc2c(SCc3ccccc3)cncc2c1
InChIInChI=1S/C16H12ClNS/c17-14-6-7-15-13(8-14)9-18-10-16(15)19-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyZOGQSBPGQNQNIL-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.80
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine
CID 170733626
5-benzylsulfanyl-2-chloro-4-fluoropyridine
CID 171096656
3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
3-benzylsulfanyl-5-methylpyridine
CID 58349834
6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine
CID 106948852
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 114863931
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
1-benzylsulfanyl-3-chloroisoquinoline
CID 97182203
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
2-benzylsulfanyl-5-chloro-1H-imidazole
CID 141002774

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-7-chloroisoquinoline?
The IUPAC name of 4-benzylsulfanyl-7-chloroisoquinoline (CID 170733571) is 4-benzylsulfanyl-7-chloroisoquinoline.
What is the SMILES notation for 4-benzylsulfanyl-7-chloroisoquinoline?
The canonical SMILES for 4-benzylsulfanyl-7-chloroisoquinoline is Clc1ccc2c(SCc3ccccc3)cncc2c1.
What is the InChIKey of 4-benzylsulfanyl-7-chloroisoquinoline?
The InChIKey is ZOGQSBPGQNQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNS/c17-14-6-7-15-13(8-14)9-18-10-16(15)19-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 4-benzylsulfanyl-7-chloroisoquinoline?
4-benzylsulfanyl-7-chloroisoquinoline has a molecular weight of 285.80 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-7-chloroisoquinoline is sourced from PubChem (CID 170733571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).