[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone

C11H12Cl3NO2S — CID 107965992

IUPAC[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H12Cl3NO2S/c1-6-5-17-7(3-12)4-15(6)11(16)8-2-9(13)18-10(8)14/h2,6-7H,3-5H2,1H3
InChIKeyBDYKUHNXQQXDDD-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.52
Rot. Bonds2

About [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 107965992) has the molecular formula C11H12Cl3NO2S and a molecular weight of 328.65 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID107965992
Molecular FormulaC11H12Cl3NO2S
Molecular Weight328.65 g/mol
Exact Mass326.97
IUPAC Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H12Cl3NO2S/c1-6-5-17-7(3-12)4-15(6)11(16)8-2-9(13)18-10(8)14/h2,6-7H,3-5H2,1H3
InChIKeyBDYKUHNXQQXDDD-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.52
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 [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone (CID 107965992) is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone is CC1COC(CCl)CN1C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is BDYKUHNXQQXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2S/c1-6-5-17-7(3-12)4-15(6)11(16)8-2-9(13)18-10(8)14/h2,6-7H,3-5H2,1H3.
What are the key properties of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone?
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 328.65 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 107965992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).