4-(bromomethylsulfonyl)-3-methylthiomorpholine

C6H12BrNO2S2 — CID 83086793

IUPAC4-(bromomethylsulfonyl)-3-methylthiomorpholine
SMILESCC1CSCCN1S(=O)(=O)CBr
InChIInChI=1S/C6H12BrNO2S2/c1-6-4-11-3-2-8(6)12(9,10)5-7/h6H,2-5H2,1H3
InChIKeyMHJCGYNFYBQARV-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.11
Rot. Bonds2

About 4-(bromomethylsulfonyl)-3-methylthiomorpholine

4-(bromomethylsulfonyl)-3-methylthiomorpholine (PubChem CID 83086793) has the molecular formula C6H12BrNO2S2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-(bromomethylsulfonyl)-3-methylthiomorpholine.

Molecular Properties

Compound Name4-(bromomethylsulfonyl)-3-methylthiomorpholine
PubChem CID83086793
Molecular FormulaC6H12BrNO2S2
Molecular Weight274.21 g/mol
Exact Mass272.95
IUPAC Name4-(bromomethylsulfonyl)-3-methylthiomorpholine
SMILESCC1CSCCN1S(=O)(=O)CBr
InChIInChI=1S/C6H12BrNO2S2/c1-6-4-11-3-2-8(6)12(9,10)5-7/h6H,2-5H2,1H3
InChIKeyMHJCGYNFYBQARV-UHFFFAOYSA-N
XLogP1.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.11
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

3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine
CID 130769973
4-(bromomethylsulfonyl)-2,5-dimethylmorpholine
CID 83084634
3-ethylsulfonyl-4-propylsulfonylthiomorpholine
CID 66376427
[3-fluoro-4-(3-methylthiomorpholin-4-yl)sulfonylphenyl]methanol
CID 79187805
1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
CID 105122313
3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 65022667
1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine
CID 114594667
1-(bromomethylsulfonyl)-2,3-dimethylpiperidine
CID 83085659
3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 116791900
4-(2-bromoethyl)-3-ethylsulfonylthiomorpholine
CID 66375585
2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
CID 66377519
5-(3-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbonitrile
CID 113239652

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethylsulfonyl)-3-methylthiomorpholine?
The IUPAC name of 4-(bromomethylsulfonyl)-3-methylthiomorpholine (CID 83086793) is 4-(bromomethylsulfonyl)-3-methylthiomorpholine.
What is the SMILES notation for 4-(bromomethylsulfonyl)-3-methylthiomorpholine?
The canonical SMILES for 4-(bromomethylsulfonyl)-3-methylthiomorpholine is CC1CSCCN1S(=O)(=O)CBr.
What is the InChIKey of 4-(bromomethylsulfonyl)-3-methylthiomorpholine?
The InChIKey is MHJCGYNFYBQARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2S2/c1-6-4-11-3-2-8(6)12(9,10)5-7/h6H,2-5H2,1H3.
What are the key properties of 4-(bromomethylsulfonyl)-3-methylthiomorpholine?
4-(bromomethylsulfonyl)-3-methylthiomorpholine has a molecular weight of 274.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethylsulfonyl)-3-methylthiomorpholine is sourced from PubChem (CID 83086793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).