8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline

C17H14N2O3S — CID 671541

IUPAC8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline
SMILESCOc1ccc(CSc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O3S/c1-22-15-8-7-12(10-14(15)19(20)21)11-23-16-6-2-4-13-5-3-9-18-17(13)16/h2-10H,11H2,1H3
InChIKeyKZAZOCVOZMWDCB-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.44
Rot. Bonds5

About 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline

8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline (PubChem CID 671541) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline.

Molecular Properties

Compound Name8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline
PubChem CID671541
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline
SMILESCOc1ccc(CSc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O3S/c1-22-15-8-7-12(10-14(15)19(20)21)11-23-16-6-2-4-13-5-3-9-18-17(13)16/h2-10H,11H2,1H3
InChIKeyKZAZOCVOZMWDCB-UHFFFAOYSA-N
XLogP4.44
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline?
The IUPAC name of 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline (CID 671541) is 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline.
What is the SMILES notation for 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline?
The canonical SMILES for 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline is COc1ccc(CSc2cccc3cccnc23)cc1[N+](=O)[O-].
What is the InChIKey of 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline?
The InChIKey is KZAZOCVOZMWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-22-15-8-7-12(10-14(15)19(20)21)11-23-16-6-2-4-13-5-3-9-18-17(13)16/h2-10H,11H2,1H3.
What are the key properties of 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline?
8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline has a molecular weight of 326.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinoline is sourced from PubChem (CID 671541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).