2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine

C8H12BrN3O3S — CID 81211257

IUPAC2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine
SMILESO=S(=O)(c1cnc[nH]1)N1CCOC(CBr)C1
InChIInChI=1S/C8H12BrN3O3S/c9-3-7-5-12(1-2-15-7)16(13,14)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)
InChIKeyCYMQEPJVUANUKA-UHFFFAOYSA-N
MW310.17 g/mol
LogP0.19
Rot. Bonds3

About 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine

2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine (PubChem CID 81211257) has the molecular formula C8H12BrN3O3S and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine
PubChem CID81211257
Molecular FormulaC8H12BrN3O3S
Molecular Weight310.17 g/mol
Exact Mass308.98
IUPAC Name2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine
SMILESO=S(=O)(c1cnc[nH]1)N1CCOC(CBr)C1
InChIInChI=1S/C8H12BrN3O3S/c9-3-7-5-12(1-2-15-7)16(13,14)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)
InChIKeyCYMQEPJVUANUKA-UHFFFAOYSA-N
XLogP0.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine?
The IUPAC name of 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine (CID 81211257) is 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine?
The canonical SMILES for 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine is O=S(=O)(c1cnc[nH]1)N1CCOC(CBr)C1.
What is the InChIKey of 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine?
The InChIKey is CYMQEPJVUANUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3S/c9-3-7-5-12(1-2-15-7)16(13,14)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11).
What are the key properties of 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine?
2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine has a molecular weight of 310.17 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine is sourced from PubChem (CID 81211257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).