8-[(3-nitrophenyl)methylsulfanyl]quinoline

C16H12N2O2S — CID 2326150

IUPAC8-[(3-nitrophenyl)methylsulfanyl]quinoline
SMILESO=[N+]([O-])c1cccc(CSc2cccc3cccnc23)c1
InChIInChI=1S/C16H12N2O2S/c19-18(20)14-7-1-4-12(10-14)11-21-15-8-2-5-13-6-3-9-17-16(13)15/h1-10H,11H2
InChIKeyVMUQEZOYHXGOOW-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.44
Rot. Bonds4

About 8-[(3-nitrophenyl)methylsulfanyl]quinoline

8-[(3-nitrophenyl)methylsulfanyl]quinoline (PubChem CID 2326150) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 8-[(3-nitrophenyl)methylsulfanyl]quinoline.

Molecular Properties

Compound Name8-[(3-nitrophenyl)methylsulfanyl]quinoline
PubChem CID2326150
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name8-[(3-nitrophenyl)methylsulfanyl]quinoline
SMILESO=[N+]([O-])c1cccc(CSc2cccc3cccnc23)c1
InChIInChI=1S/C16H12N2O2S/c19-18(20)14-7-1-4-12(10-14)11-21-15-8-2-5-13-6-3-9-17-16(13)15/h1-10H,11H2
InChIKeyVMUQEZOYHXGOOW-UHFFFAOYSA-N
XLogP4.44
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[(3-nitrophenyl)methylsulfanyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
CID 46341180
N-(2-methoxy-4-nitrophenyl)-2-quinolin-8-ylsulfanylacetamide
CID 3539327
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline
CID 595004
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256669
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
6,8-dinitroquinoline
CID 11106850
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
CID 171977947

Frequently Asked Questions

What is the IUPAC name of 8-[(3-nitrophenyl)methylsulfanyl]quinoline?
The IUPAC name of 8-[(3-nitrophenyl)methylsulfanyl]quinoline (CID 2326150) is 8-[(3-nitrophenyl)methylsulfanyl]quinoline.
What is the SMILES notation for 8-[(3-nitrophenyl)methylsulfanyl]quinoline?
The canonical SMILES for 8-[(3-nitrophenyl)methylsulfanyl]quinoline is O=[N+]([O-])c1cccc(CSc2cccc3cccnc23)c1.
What is the InChIKey of 8-[(3-nitrophenyl)methylsulfanyl]quinoline?
The InChIKey is VMUQEZOYHXGOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-18(20)14-7-1-4-12(10-14)11-21-15-8-2-5-13-6-3-9-17-16(13)15/h1-10H,11H2.
What are the key properties of 8-[(3-nitrophenyl)methylsulfanyl]quinoline?
8-[(3-nitrophenyl)methylsulfanyl]quinoline has a molecular weight of 296.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-nitrophenyl)methylsulfanyl]quinoline is sourced from PubChem (CID 2326150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).