1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one

C10H18ClNO2S — CID 81211553

IUPAC1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CC(CCl)OCC1C
InChIInChI=1S/C10H18ClNO2S/c1-8-7-14-9(5-11)6-12(8)10(13)3-4-15-2/h8-9H,3-7H2,1-2H3
InChIKeyBVECGFSGOIGAGN-UHFFFAOYSA-N
MW251.78 g/mol
LogP1.59
Rot. Bonds4

About 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one

1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one (PubChem CID 81211553) has the molecular formula C10H18ClNO2S and a molecular weight of 251.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one
PubChem CID81211553
Molecular FormulaC10H18ClNO2S
Molecular Weight251.78 g/mol
Exact Mass251.07
IUPAC Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CC(CCl)OCC1C
InChIInChI=1S/C10H18ClNO2S/c1-8-7-14-9(5-11)6-12(8)10(13)3-4-15-2/h8-9H,3-7H2,1-2H3
InChIKeyBVECGFSGOIGAGN-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 51.59
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]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one (CID 81211553) is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CC(CCl)OCC1C.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is BVECGFSGOIGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2S/c1-8-7-14-9(5-11)6-12(8)10(13)3-4-15-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one?
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 251.78 g/mol, XLogP of 1.59, 4 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]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 81211553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).