4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine

C11H20BrNOS — CID 65004698

IUPAC4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
SMILESBrCC1(CN2CCSCC2)CCOCC1
InChIInChI=1S/C11H20BrNOS/c12-9-11(1-5-14-6-2-11)10-13-3-7-15-8-4-13/h1-10H2
InChIKeyQRGHDOCAXJWISN-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.23
Rot. Bonds3

About 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine

4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine (PubChem CID 65004698) has the molecular formula C11H20BrNOS and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
PubChem CID65004698
Molecular FormulaC11H20BrNOS
Molecular Weight294.26 g/mol
Exact Mass293.04
IUPAC Name4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
SMILESBrCC1(CN2CCSCC2)CCOCC1
InChIInChI=1S/C11H20BrNOS/c12-9-11(1-5-14-6-2-11)10-13-3-7-15-8-4-13/h1-10H2
InChIKeyQRGHDOCAXJWISN-UHFFFAOYSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.23
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

1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
CID 65004744
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
[3-(thiomorpholin-4-ylmethyl)oxolan-3-yl]methanamine
CID 62263069
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
CID 65002174
[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]methanol
CID 65004548
N-[[3-(thiomorpholin-4-ylmethyl)oxolan-3-yl]methyl]cyclopropanamine
CID 62262140
4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
CID 65002858
1-[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 65004912
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate
CID 65004644
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 65004210

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine (CID 65004698) is 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine is BrCC1(CN2CCSCC2)CCOCC1.
What is the InChIKey of 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine?
The InChIKey is QRGHDOCAXJWISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNOS/c12-9-11(1-5-14-6-2-11)10-13-3-7-15-8-4-13/h1-10H2.
What are the key properties of 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine?
4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine has a molecular weight of 294.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 65004698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).