1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone

C15H21NO2S — CID 977720

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-11-4-6-14(7-5-11)19-10-15(17)16-8-12(2)18-13(3)9-16/h4-7,12-13H,8-10H2,1-3H3/t12-,13+
InChIKeyLDLGJKBWGNYPLQ-BETUJISGSA-N
MW279.40 g/mol
LogP2.72
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 977720) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID977720
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-11-4-6-14(7-5-11)19-10-15(17)16-8-12(2)18-13(3)9-16/h4-7,12-13H,8-10H2,1-3H3/t12-,13+
InChIKeyLDLGJKBWGNYPLQ-BETUJISGSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone (CID 977720) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is LDLGJKBWGNYPLQ-BETUJISGSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-6-14(7-5-11)19-10-15(17)16-8-12(2)18-13(3)9-16/h4-7,12-13H,8-10H2,1-3H3/t12-,13+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 279.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 977720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).