2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one

C9H16BrNOS — CID 107905824

IUPAC2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C9H16BrNOS/c1-7(10)8(12)11-4-5-13-9(2,3)6-11/h7H,4-6H2,1-3H3
InChIKeyDZDSEUQZZHABRD-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.12
Rot. Bonds1

About 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one

2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one (PubChem CID 107905824) has the molecular formula C9H16BrNOS and a molecular weight of 266.20 g/mol. Its IUPAC name is 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
PubChem CID107905824
Molecular FormulaC9H16BrNOS
Molecular Weight266.20 g/mol
Exact Mass265.01
IUPAC Name2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C9H16BrNOS/c1-7(10)8(12)11-4-5-13-9(2,3)6-11/h7H,4-6H2,1-3H3
InChIKeyDZDSEUQZZHABRD-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one (CID 107905824) is 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one is CC(Br)C(=O)N1CCSC(C)(C)C1.
What is the InChIKey of 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one?
The InChIKey is DZDSEUQZZHABRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNOS/c1-7(10)8(12)11-4-5-13-9(2,3)6-11/h7H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one?
2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one has a molecular weight of 266.20 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one is sourced from PubChem (CID 107905824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).