1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone

C9H17NO2S — CID 94053964

IUPAC1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@H](C)OC[C@@H]1C
InChIInChI=1S/C9H17NO2S/c1-7-5-12-8(2)4-10(7)9(11)6-13-3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyHDBFVMSRUBTUDT-YUMQZZPRSA-N
MW203.31 g/mol
LogP0.99
Rot. Bonds2

About 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone

1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone (PubChem CID 94053964) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone
PubChem CID94053964
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@H](C)OC[C@@H]1C
InChIInChI=1S/C9H17NO2S/c1-7-5-12-8(2)4-10(7)9(11)6-13-3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyHDBFVMSRUBTUDT-YUMQZZPRSA-N
XLogP0.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone (CID 94053964) is 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone is CSCC(=O)N1C[C@H](C)OC[C@@H]1C.
What is the InChIKey of 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone?
The InChIKey is HDBFVMSRUBTUDT-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7-5-12-8(2)4-10(7)9(11)6-13-3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone?
1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone has a molecular weight of 203.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 94053964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).