3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide

C14H14ClNO3S — CID 167963670

IUPAC3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2cccc3ccc(Cl)nc23)C1
InChIInChI=1S/C14H14ClNO3S/c15-13-5-4-11-2-1-3-12(14(11)16-13)19-8-10-6-7-20(17,18)9-10/h1-5,10H,6-9H2
InChIKeyOBFLJFMTKAQNFX-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.70
Rot. Bonds3

About 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide

3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide (PubChem CID 167963670) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide
PubChem CID167963670
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2cccc3ccc(Cl)nc23)C1
InChIInChI=1S/C14H14ClNO3S/c15-13-5-4-11-2-1-3-12(14(11)16-13)19-8-10-6-7-20(17,18)9-10/h1-5,10H,6-9H2
InChIKeyOBFLJFMTKAQNFX-UHFFFAOYSA-N
XLogP2.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide (CID 167963670) is 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(COc2cccc3ccc(Cl)nc23)C1.
What is the InChIKey of 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide?
The InChIKey is OBFLJFMTKAQNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c15-13-5-4-11-2-1-3-12(14(11)16-13)19-8-10-6-7-20(17,18)9-10/h1-5,10H,6-9H2.
What are the key properties of 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide?
3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide has a molecular weight of 311.79 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-8-yl)oxymethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 167963670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).