1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone

C9H16ClNO2S — CID 81212541

IUPAC1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(CCl)OCC1C
InChIInChI=1S/C9H16ClNO2S/c1-7-5-13-8(3-10)4-11(7)9(12)6-14-2/h7-8H,3-6H2,1-2H3
InChIKeyJXIOXTNWFLDNCK-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.20
Rot. Bonds3

About 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone

1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone (PubChem CID 81212541) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone
PubChem CID81212541
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(CCl)OCC1C
InChIInChI=1S/C9H16ClNO2S/c1-7-5-13-8(3-10)4-11(7)9(12)6-14-2/h7-8H,3-6H2,1-2H3
InChIKeyJXIOXTNWFLDNCK-UHFFFAOYSA-N
XLogP1.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone (CID 81212541) is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC(CCl)OCC1C.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone?
The InChIKey is JXIOXTNWFLDNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-7-5-13-8(3-10)4-11(7)9(12)6-14-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone?
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone has a molecular weight of 237.75 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 81212541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).