6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine

C12H17BrClNOS — CID 114780699

IUPAC6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2ccc(Cl)s2)CC(CBr)O1
InChIInChI=1S/C12H17BrClNOS/c1-12(2)8-15(6-9(5-13)16-12)7-10-3-4-11(14)17-10/h3-4,9H,5-8H2,1-2H3
InChIKeyLLKDQPYIUJORGD-UHFFFAOYSA-N
MW338.70 g/mol
LogP3.78
Rot. Bonds3

About 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine

6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine (PubChem CID 114780699) has the molecular formula C12H17BrClNOS and a molecular weight of 338.70 g/mol. Its IUPAC name is 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine
PubChem CID114780699
Molecular FormulaC12H17BrClNOS
Molecular Weight338.70 g/mol
Exact Mass336.99
IUPAC Name6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2ccc(Cl)s2)CC(CBr)O1
InChIInChI=1S/C12H17BrClNOS/c1-12(2)8-15(6-9(5-13)16-12)7-10-3-4-11(14)17-10/h3-4,9H,5-8H2,1-2H3
InChIKeyLLKDQPYIUJORGD-UHFFFAOYSA-N
XLogP3.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 53.78
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 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine?
The IUPAC name of 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine (CID 114780699) is 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine.
What is the SMILES notation for 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine?
The canonical SMILES for 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine is CC1(C)CN(Cc2ccc(Cl)s2)CC(CBr)O1.
What is the InChIKey of 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine?
The InChIKey is LLKDQPYIUJORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNOS/c1-12(2)8-15(6-9(5-13)16-12)7-10-3-4-11(14)17-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine?
6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine has a molecular weight of 338.70 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 114780699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).