8-[(4-bromophenyl)methylsulfanyl]quinoline

C16H12BrNS — CID 747170

IUPAC8-[(4-bromophenyl)methylsulfanyl]quinoline
SMILESBrc1ccc(CSc2cccc3cccnc23)cc1
InChIInChI=1S/C16H12BrNS/c17-14-8-6-12(7-9-14)11-19-15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2
InChIKeyOBQQGAACVVUDCW-UHFFFAOYSA-N
MW330.25 g/mol
LogP5.29
Rot. Bonds3

About 8-[(4-bromophenyl)methylsulfanyl]quinoline

8-[(4-bromophenyl)methylsulfanyl]quinoline (PubChem CID 747170) has the molecular formula C16H12BrNS and a molecular weight of 330.25 g/mol. Its IUPAC name is 8-[(4-bromophenyl)methylsulfanyl]quinoline.

Molecular Properties

Compound Name8-[(4-bromophenyl)methylsulfanyl]quinoline
PubChem CID747170
Molecular FormulaC16H12BrNS
Molecular Weight330.25 g/mol
Exact Mass328.99
IUPAC Name8-[(4-bromophenyl)methylsulfanyl]quinoline
SMILESBrc1ccc(CSc2cccc3cccnc23)cc1
InChIInChI=1S/C16H12BrNS/c17-14-8-6-12(7-9-14)11-19-15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2
InChIKeyOBQQGAACVVUDCW-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

8-(Methylthio)quinoline
CID 698939
8-Prop-2-enylsulfonylquinoline
CID 581982
S-quinolin-8-yl 2-bromobenzenecarbothioate
CID 1266032
1-Benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
Quinoline, 4-(p-(methylthio)styryl)-
CID 5900081
Quinoline, 8-(vinylthio)-
CID 3042205
8-[(3-Methylphenyl)methylsulfanyl]quinoline
CID 1240113
(Z)-quinolin-8-yl N'-(4-bromophenyl)-2-oxopropanehydrazonothioate
CID 6323614
2-[3-(4-bromophenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200252
3-Benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
CID 72697014
3-[(3-Bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
CID 72697310
3-[(4-Bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
CID 72697444

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)methylsulfanyl]quinoline?
The IUPAC name of 8-[(4-bromophenyl)methylsulfanyl]quinoline (CID 747170) is 8-[(4-bromophenyl)methylsulfanyl]quinoline.
What is the SMILES notation for 8-[(4-bromophenyl)methylsulfanyl]quinoline?
The canonical SMILES for 8-[(4-bromophenyl)methylsulfanyl]quinoline is Brc1ccc(CSc2cccc3cccnc23)cc1.
What is the InChIKey of 8-[(4-bromophenyl)methylsulfanyl]quinoline?
The InChIKey is OBQQGAACVVUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNS/c17-14-8-6-12(7-9-14)11-19-15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2.
What are the key properties of 8-[(4-bromophenyl)methylsulfanyl]quinoline?
8-[(4-bromophenyl)methylsulfanyl]quinoline 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 8-[(4-bromophenyl)methylsulfanyl]quinoline is sourced from PubChem (CID 747170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).