3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane

C12H21BrO3S — CID 104510728

IUPAC3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane
SMILESCCS(=O)(=O)CCC1(CBr)CCOC1C1CC1
InChIInChI=1S/C12H21BrO3S/c1-2-17(14,15)8-6-12(9-13)5-7-16-11(12)10-3-4-10/h10-11H,2-9H2,1H3
InChIKeyRXZURCUISQYSEV-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.39
Rot. Bonds6

About 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane

3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane (PubChem CID 104510728) has the molecular formula C12H21BrO3S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane
PubChem CID104510728
Molecular FormulaC12H21BrO3S
Molecular Weight325.27 g/mol
Exact Mass324.04
IUPAC Name3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane
SMILESCCS(=O)(=O)CCC1(CBr)CCOC1C1CC1
InChIInChI=1S/C12H21BrO3S/c1-2-17(14,15)8-6-12(9-13)5-7-16-11(12)10-3-4-10/h10-11H,2-9H2,1H3
InChIKeyRXZURCUISQYSEV-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.39
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)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-[3-(Bromomethyl)oxan-3-yl]thiolane 1,1-dioxide
CID 66043470
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-(1-Bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 66050836
3-[1-Bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide
CID 79452848
3-[1-Bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide
CID 79452929
3-[1-Bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
CID 79452931
3-[1-Bromo-2-(bromomethyl)-5-methoxypentan-2-yl]thiolane 1,1-dioxide
CID 79453019
3-[1-Bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
CID 79453272
3-[1-Bromo-2-(bromomethyl)-4-propan-2-yloxybutan-2-yl]thiolane 1,1-dioxide
CID 79453358
3-[1-Bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
CID 79453526

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane?
The IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane (CID 104510728) is 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane?
The canonical SMILES for 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane is CCS(=O)(=O)CCC1(CBr)CCOC1C1CC1.
What is the InChIKey of 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane?
The InChIKey is RXZURCUISQYSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3S/c1-2-17(14,15)8-6-12(9-13)5-7-16-11(12)10-3-4-10/h10-11H,2-9H2,1H3.
What are the key properties of 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane?
3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane has a molecular weight of 325.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane is sourced from PubChem (CID 104510728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).