4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine

C11H20INOS — CID 176926791

IUPAC4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine
SMILESCC(I)OCC1(CN2CCSCC2)CC1
InChIInChI=1S/C11H20INOS/c1-10(12)14-9-11(2-3-11)8-13-4-6-15-7-5-13/h10H,2-9H2,1H3
InChIKeyJLCVGLRRRMSRGQ-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.61
Rot. Bonds5

About 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine

4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine (PubChem CID 176926791) has the molecular formula C11H20INOS and a molecular weight of 341.26 g/mol. Its IUPAC name is 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine
PubChem CID176926791
Molecular FormulaC11H20INOS
Molecular Weight341.26 g/mol
Exact Mass341.03
IUPAC Name4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine
SMILESCC(I)OCC1(CN2CCSCC2)CC1
InChIInChI=1S/C11H20INOS/c1-10(12)14-9-11(2-3-11)8-13-4-6-15-7-5-13/h10H,2-9H2,1H3
InChIKeyJLCVGLRRRMSRGQ-UHFFFAOYSA-N
XLogP2.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]-1,4-thiazinane 1-oxide;4-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]thiomorpholine
CID 176568146
4-[[1-(ethoxymethyl)cyclopropyl]methyl]thiomorpholine
CID 170601732
2-methyl-N-[[1-(thiomorpholin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 62262879
4-methoxy-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]-4-(trifluoromethyl)piperidine
CID 170424249
4-fluoro-1-[[1-(propan-2-yloxymethyl)cyclobutyl]methyl]piperidine
CID 177010231
(3R)-3-methyl-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]pyrrolidine
CID 175612155
[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methanol
CID 62266890
(3S)-N,N-dimethyl-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]piperidin-3-amine
CID 170926263
(3S)-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]-3-(trifluoromethoxy)pyrrolidine
CID 170343536
4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
CID 65004698
7-methyl-2-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]-2,7-diazaspiro[4.4]nonane
CID 170676348
3-[[1-[[(2R)-3-methylbutan-2-yl]oxymethyl]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 174148896

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine (CID 176926791) is 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine is CC(I)OCC1(CN2CCSCC2)CC1.
What is the InChIKey of 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine?
The InChIKey is JLCVGLRRRMSRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INOS/c1-10(12)14-9-11(2-3-11)8-13-4-6-15-7-5-13/h10H,2-9H2,1H3.
What are the key properties of 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine?
4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine has a molecular weight of 341.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-iodoethoxymethyl)cyclopropyl]methyl]thiomorpholine is sourced from PubChem (CID 176926791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).