[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone

C12H20BrNO2S — CID 81212078

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)C1CCCCS1
InChIInChI=1S/C12H20BrNO2S/c1-9-8-16-10(6-13)7-14(9)12(15)11-4-2-3-5-17-11/h9-11H,2-8H2,1H3
InChIKeyFZCSYGFKCDBKAZ-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.28
Rot. Bonds2

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone (PubChem CID 81212078) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
PubChem CID81212078
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)C1CCCCS1
InChIInChI=1S/C12H20BrNO2S/c1-9-8-16-10(6-13)7-14(9)12(15)11-4-2-3-5-17-11/h9-11H,2-8H2,1H3
InChIKeyFZCSYGFKCDBKAZ-UHFFFAOYSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thiolan-2-yl)methanone
CID 81211726
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 114459047
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone
CID 81213915
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
[2-(chloromethyl)-5-methylmorpholin-4-yl]-cyclohexylmethanone
CID 81211556
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894223
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone
CID 81212069
(2-methylpiperazin-1-yl)-(thian-2-yl)methanone
CID 80596524
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(oxolan-2-yl)methanone
CID 81208731
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
CID 103978998
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone (CID 81212078) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone is CC1COC(CBr)CN1C(=O)C1CCCCS1.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
The InChIKey is FZCSYGFKCDBKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c1-9-8-16-10(6-13)7-14(9)12(15)11-4-2-3-5-17-11/h9-11H,2-8H2,1H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone has a molecular weight of 322.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 81212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).