3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane

C13H17BrOS — CID 104510783

IUPAC3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane
SMILESBrCC1(Cc2cccs2)CCOC1C1CC1
InChIInChI=1S/C13H17BrOS/c14-9-13(8-11-2-1-7-16-11)5-6-15-12(13)10-3-4-10/h1-2,7,10,12H,3-6,8-9H2
InChIKeyAJPDFAPFEKPMQH-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.87
Rot. Bonds4

About 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane

3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane (PubChem CID 104510783) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane
PubChem CID104510783
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane
SMILESBrCC1(Cc2cccs2)CCOC1C1CC1
InChIInChI=1S/C13H17BrOS/c14-9-13(8-11-2-1-7-16-11)5-6-15-12(13)10-3-4-10/h1-2,7,10,12H,3-6,8-9H2
InChIKeyAJPDFAPFEKPMQH-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-2-methyl-3-(thiophen-2-ylmethyl)oxolane
CID 114536032
N-[[2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
CID 104509839
3-(bromomethyl)-2-cyclopropyl-3-[(2,3-dichlorophenyl)methyl]oxolane
CID 107310849
N-[[2-cyclopropyl-3-(2-thiophen-2-ylethyl)oxolan-3-yl]methyl]propan-2-amine
CID 104509867
3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane
CID 113471676
3-(bromomethyl)-2-cyclopropyl-3-(2-phenoxyethyl)oxolane
CID 104510672
2-methyl-4-(thiophen-2-ylmethyl)oxan-4-ol
CID 65149523
N-[[3-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyloxolan-3-yl]methyl]ethanamine
CID 104509700
[3-[(5-bromo-2-pyridinyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 104810974
[2-cyclopropyl-3-[(4-fluorophenyl)methyl]oxolan-3-yl]methanol
CID 104510415
4-amino-4-(thiophen-2-ylmethyl)cyclohexan-1-ol
CID 130531663
[2-cyclopropyl-3-[(3-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 104509409

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane?
The IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane (CID 104510783) is 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane?
The canonical SMILES for 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane is BrCC1(Cc2cccs2)CCOC1C1CC1.
What is the InChIKey of 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane?
The InChIKey is AJPDFAPFEKPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c14-9-13(8-11-2-1-7-16-11)5-6-15-12(13)10-3-4-10/h1-2,7,10,12H,3-6,8-9H2.
What are the key properties of 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane?
3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane has a molecular weight of 301.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane is sourced from PubChem (CID 104510783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).