6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine

C12H22BrNO4S — CID 114781881

IUPAC6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine
SMILESCC1(C)CN(S(=O)(=O)CC2CCCO2)CC(CBr)O1
InChIInChI=1S/C12H22BrNO4S/c1-12(2)9-14(7-11(6-13)18-12)19(15,16)8-10-4-3-5-17-10/h10-11H,3-9H2,1-2H3
InChIKeyXSOKYNBZIQRZAV-UHFFFAOYSA-N
MW356.28 g/mol
LogP1.37
Rot. Bonds4

About 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine

6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine (PubChem CID 114781881) has the molecular formula C12H22BrNO4S and a molecular weight of 356.28 g/mol. Its IUPAC name is 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine.

Molecular Properties

Compound Name6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine
PubChem CID114781881
Molecular FormulaC12H22BrNO4S
Molecular Weight356.28 g/mol
Exact Mass355.05
IUPAC Name6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine
SMILESCC1(C)CN(S(=O)(=O)CC2CCCO2)CC(CBr)O1
InChIInChI=1S/C12H22BrNO4S/c1-12(2)9-14(7-11(6-13)18-12)19(15,16)8-10-4-3-5-17-10/h10-11H,3-9H2,1-2H3
InChIKeyXSOKYNBZIQRZAV-UHFFFAOYSA-N
XLogP1.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 51.37
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

6-(bromomethyl)-2,2-dimethyl-4-(2-methylpropylsulfonyl)morpholine
CID 114781810
6-(chloromethyl)-4-(cyclopropylmethylsulfonyl)-2,2-dimethylmorpholine
CID 114781770
3-bromo-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
CID 80668077
N-methyl-1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962995
3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 80677029
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
CID 114781501
3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 63247201
2-(chloromethyl)-6-methyl-4-(oxolan-2-ylmethylsulfonyl)morpholine
CID 102938021
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 63247573
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-ol
CID 63247301
(3R)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 115301823
3-ethyl-1-(oxolan-2-ylmethylsulfonyl)piperidin-4-amine
CID 81460858

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine?
The IUPAC name of 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine (CID 114781881) is 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine.
What is the SMILES notation for 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine?
The canonical SMILES for 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine is CC1(C)CN(S(=O)(=O)CC2CCCO2)CC(CBr)O1.
What is the InChIKey of 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine?
The InChIKey is XSOKYNBZIQRZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO4S/c1-12(2)9-14(7-11(6-13)18-12)19(15,16)8-10-4-3-5-17-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine?
6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine has a molecular weight of 356.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine is sourced from PubChem (CID 114781881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).