4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one

C22H35NO3S — CID 153281843

IUPAC4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one
SMILESCC(C)CSC(CC(=O)C(C)C)c1ccc(OCCC2CCOCC2)nc1
InChIInChI=1S/C22H35NO3S/c1-16(2)15-27-21(13-20(24)17(3)4)19-5-6-22(23-14-19)26-12-9-18-7-10-25-11-8-18/h5-6,14,16-18,21H,7-13,15H2,1-4H3
InChIKeyLORALASSGPGUHB-UHFFFAOYSA-N
MW393.59 g/mol
LogP5.32
Rot. Bonds11

About 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one

4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one (PubChem CID 153281843) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one
PubChem CID153281843
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one
SMILESCC(C)CSC(CC(=O)C(C)C)c1ccc(OCCC2CCOCC2)nc1
InChIInChI=1S/C22H35NO3S/c1-16(2)15-27-21(13-20(24)17(3)4)19-5-6-22(23-14-19)26-12-9-18-7-10-25-11-8-18/h5-6,14,16-18,21H,7-13,15H2,1-4H3
InChIKeyLORALASSGPGUHB-UHFFFAOYSA-N
XLogP5.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one?
The IUPAC name of 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one (CID 153281843) is 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one is CC(C)CSC(CC(=O)C(C)C)c1ccc(OCCC2CCOCC2)nc1.
What is the InChIKey of 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one?
The InChIKey is LORALASSGPGUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-16(2)15-27-21(13-20(24)17(3)4)19-5-6-22(23-14-19)26-12-9-18-7-10-25-11-8-18/h5-6,14,16-18,21H,7-13,15H2,1-4H3.
What are the key properties of 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one?
4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one has a molecular weight of 393.59 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpropylsulfanyl)-1-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 153281843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).