[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone

C10H16BrNO4S — CID 81210830

IUPAC[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCOC(CBr)C1
InChIInChI=1S/C10H16BrNO4S/c11-5-9-6-12(2-3-16-9)10(13)8-1-4-17(14,15)7-8/h8-9H,1-7H2
InChIKeyCKJBBEQQYPHRAO-UHFFFAOYSA-N
MW326.21 g/mol
LogP0.04
Rot. Bonds2

About [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone

[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 81210830) has the molecular formula C10H16BrNO4S and a molecular weight of 326.21 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID81210830
Molecular FormulaC10H16BrNO4S
Molecular Weight326.21 g/mol
Exact Mass325.00
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCOC(CBr)C1
InChIInChI=1S/C10H16BrNO4S/c11-5-9-6-12(2-3-16-9)10(13)8-1-4-17(14,15)7-8/h8-9H,1-7H2
InChIKeyCKJBBEQQYPHRAO-UHFFFAOYSA-N
XLogP0.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208707
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
[(3R)-1,1-dioxothiolan-3-yl]-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 94005516
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
(1,1-dioxothian-4-yl)-morpholin-4-ylmethanone
CID 110849366
[2-(bromomethyl)morpholin-4-yl]-(1,4-dioxan-2-yl)methanone
CID 81211074
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
cyclopropyl-[(2S)-2-(methylaminomethyl)morpholin-4-yl]methanone
CID 166684105
1-[2-(bromomethyl)morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 81211878
[2-(cyclohexylmethyl)morpholin-4-yl]-(oxan-4-yl)methanone
CID 45197657

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 81210830) is [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is CKJBBEQQYPHRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO4S/c11-5-9-6-12(2-3-16-9)10(13)8-1-4-17(14,15)7-8/h8-9H,1-7H2.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 326.21 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 81210830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).