3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline

C16H19NOS — CID 142246183

IUPAC3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline
SMILESc1ccc2ncc(CSCCC3CCCO3)cc2c1
InChIInChI=1S/C16H19NOS/c1-2-6-16-14(4-1)10-13(11-17-16)12-19-9-7-15-5-3-8-18-15/h1-2,4,6,10-11,15H,3,5,7-9,12H2
InChIKeyWQLIZKSVVFPTKI-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.04
Rot. Bonds5

About 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline

3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline (PubChem CID 142246183) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline.

Molecular Properties

Compound Name3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline
PubChem CID142246183
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline
SMILESc1ccc2ncc(CSCCC3CCCO3)cc2c1
InChIInChI=1S/C16H19NOS/c1-2-6-16-14(4-1)10-13(11-17-16)12-19-9-7-15-5-3-8-18-15/h1-2,4,6,10-11,15H,3,5,7-9,12H2
InChIKeyWQLIZKSVVFPTKI-UHFFFAOYSA-N
XLogP4.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline?
The IUPAC name of 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline (CID 142246183) is 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline.
What is the SMILES notation for 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline?
The canonical SMILES for 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline is c1ccc2ncc(CSCCC3CCCO3)cc2c1.
What is the InChIKey of 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline?
The InChIKey is WQLIZKSVVFPTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-2-6-16-14(4-1)10-13(11-17-16)12-19-9-7-15-5-3-8-18-15/h1-2,4,6,10-11,15H,3,5,7-9,12H2.
What are the key properties of 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline?
3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline has a molecular weight of 273.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxolan-2-yl)ethylsulfanylmethyl]quinoline is sourced from PubChem (CID 142246183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).