3-benzylsulfanyl-6-bromoquinoline

C16H12BrNS — CID 139226938

IUPAC3-benzylsulfanyl-6-bromoquinoline
SMILESBrc1ccc2ncc(SCc3ccccc3)cc2c1
InChIInChI=1S/C16H12BrNS/c17-14-6-7-16-13(8-14)9-15(10-18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyNSDHGVHEQABPTA-UHFFFAOYSA-N
MW330.25 g/mol
LogP5.29
Rot. Bonds3

About 3-benzylsulfanyl-6-bromoquinoline

3-benzylsulfanyl-6-bromoquinoline (PubChem CID 139226938) has the molecular formula C16H12BrNS and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-bromoquinoline.

Molecular Properties

Compound Name3-benzylsulfanyl-6-bromoquinoline
PubChem CID139226938
Molecular FormulaC16H12BrNS
Molecular Weight330.25 g/mol
Exact Mass328.99
IUPAC Name3-benzylsulfanyl-6-bromoquinoline
SMILESBrc1ccc2ncc(SCc3ccccc3)cc2c1
InChIInChI=1S/C16H12BrNS/c17-14-6-7-16-13(8-14)9-15(10-18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyNSDHGVHEQABPTA-UHFFFAOYSA-N
XLogP5.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.25
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzylsulfanyl-5-bromopyridine
CID 71076689
3-benzylsulfanyl-8-chloro-1,7-naphthyridine
CID 86687547
5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane
CID 144706546
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
2-[(3-bromophenyl)methylsulfanyl]quinoxaline
CID 34905991
2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine
CID 117097310
5-benzylsulfanyl-2-ethylpyridin-3-amine
CID 145196813
1-(6-bromoquinolin-3-yl)-N,N-dimethylmethanamine
CID 67476121
4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol
CID 161063142
3-benzylsulfanyl-5-methylpyridine
CID 58349834
6-bromo-3-(2-isocyanoethyl)quinoline
CID 83488710
N-benzyl-6-bromo-N-methylquinazolin-2-amine
CID 165491586

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-bromoquinoline?
The IUPAC name of 3-benzylsulfanyl-6-bromoquinoline (CID 139226938) is 3-benzylsulfanyl-6-bromoquinoline.
What is the SMILES notation for 3-benzylsulfanyl-6-bromoquinoline?
The canonical SMILES for 3-benzylsulfanyl-6-bromoquinoline is Brc1ccc2ncc(SCc3ccccc3)cc2c1.
What is the InChIKey of 3-benzylsulfanyl-6-bromoquinoline?
The InChIKey is NSDHGVHEQABPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNS/c17-14-6-7-16-13(8-14)9-15(10-18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 3-benzylsulfanyl-6-bromoquinoline?
3-benzylsulfanyl-6-bromoquinoline has a molecular weight of 330.25 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-bromoquinoline is sourced from PubChem (CID 139226938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).