8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline

C12H12ClNO2S — CID 118904969

IUPAC8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline
SMILESCOc1ccc2c(OCSC)ccc(Cl)c2n1
InChIInChI=1S/C12H12ClNO2S/c1-15-11-6-3-8-10(16-7-17-2)5-4-9(13)12(8)14-11/h3-6H,7H2,1-2H3
InChIKeyHIAMINVCDRVNFW-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.60
Rot. Bonds4

About 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline

8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline (PubChem CID 118904969) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline.

Molecular Properties

Compound Name8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline
PubChem CID118904969
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline
SMILESCOc1ccc2c(OCSC)ccc(Cl)c2n1
InChIInChI=1S/C12H12ClNO2S/c1-15-11-6-3-8-10(16-7-17-2)5-4-9(13)12(8)14-11/h3-6H,7H2,1-2H3
InChIKeyHIAMINVCDRVNFW-UHFFFAOYSA-N
XLogP3.60
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline?
The IUPAC name of 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline (CID 118904969) is 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline.
What is the SMILES notation for 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline?
The canonical SMILES for 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline is COc1ccc2c(OCSC)ccc(Cl)c2n1.
What is the InChIKey of 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline?
The InChIKey is HIAMINVCDRVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-15-11-6-3-8-10(16-7-17-2)5-4-9(13)12(8)14-11/h3-6H,7H2,1-2H3.
What are the key properties of 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline?
8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline has a molecular weight of 269.75 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methoxy-5-(methylsulfanylmethoxy)quinoline is sourced from PubChem (CID 118904969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).