1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

C18H27NO3S — CID 78085236

IUPAC1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCOCC1(O)CCN(C(=O)CSc2ccccc2C)CC1(C)C
InChIInChI=1S/C18H27NO3S/c1-14-7-5-6-8-15(14)23-11-16(20)19-10-9-18(21,13-22-4)17(2,3)12-19/h5-8,21H,9-13H2,1-4H3
InChIKeyIHADFZUXHYBFLF-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.72
Rot. Bonds5

About 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 78085236) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID78085236
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCOCC1(O)CCN(C(=O)CSc2ccccc2C)CC1(C)C
InChIInChI=1S/C18H27NO3S/c1-14-7-5-6-8-15(14)23-11-16(20)19-10-9-18(21,13-22-4)17(2,3)12-19/h5-8,21H,9-13H2,1-4H3
InChIKeyIHADFZUXHYBFLF-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 78085236) is 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is COCC1(O)CCN(C(=O)CSc2ccccc2C)CC1(C)C.
What is the InChIKey of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is IHADFZUXHYBFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-14-7-5-6-8-15(14)23-11-16(20)19-10-9-18(21,13-22-4)17(2,3)12-19/h5-8,21H,9-13H2,1-4H3.
What are the key properties of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 337.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 78085236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).