ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane

C20H33NOS — CID 142246165

IUPACethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane
SMILESCC.CCC.CO[C@H](C)CCSCc1cnc2ccccc2c1
InChIInChI=1S/C15H19NOS.C3H8.C2H6/c1-12(17-2)7-8-18-11-13-9-14-5-3-4-6-15(14)16-10-13;1-3-2;1-2/h3-6,9-10,12H,7-8,11H2,1-2H3;3H2,1-2H3;1-2H3/t12-;;/m1../s1
InChIKeyWZLKTVHWYHJIID-CURYUGHLSA-N
MW335.56 g/mol
LogP6.34
Rot. Bonds6

About ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane

ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane (PubChem CID 142246165) has the molecular formula C20H33NOS and a molecular weight of 335.56 g/mol. Its IUPAC name is ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane.

Molecular Properties

Compound Nameethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane
PubChem CID142246165
Molecular FormulaC20H33NOS
Molecular Weight335.56 g/mol
Exact Mass335.23
IUPAC Nameethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane
SMILESCC.CCC.CO[C@H](C)CCSCc1cnc2ccccc2c1
InChIInChI=1S/C15H19NOS.C3H8.C2H6/c1-12(17-2)7-8-18-11-13-9-14-5-3-4-6-15(14)16-10-13;1-3-2;1-2/h3-6,9-10,12H,7-8,11H2,1-2H3;3H2,1-2H3;1-2H3/t12-;;/m1../s1
InChIKeyWZLKTVHWYHJIID-CURYUGHLSA-N
XLogP6.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane?
The IUPAC name of ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane (CID 142246165) is ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane.
What is the SMILES notation for ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane?
The canonical SMILES for ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane is CC.CCC.CO[C@H](C)CCSCc1cnc2ccccc2c1.
What is the InChIKey of ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane?
The InChIKey is WZLKTVHWYHJIID-CURYUGHLSA-N. The full InChI is InChI=1S/C15H19NOS.C3H8.C2H6/c1-12(17-2)7-8-18-11-13-9-14-5-3-4-6-15(14)16-10-13;1-3-2;1-2/h3-6,9-10,12H,7-8,11H2,1-2H3;3H2,1-2H3;1-2H3/t12-;;/m1../s1.
What are the key properties of ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane?
ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane has a molecular weight of 335.56 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane is sourced from PubChem (CID 142246165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).