3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane

C11H14BrClOS — CID 66042669

IUPAC3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane
SMILESClc1ccc(CC2(CBr)CCCOC2)s1
InChIInChI=1S/C11H14BrClOS/c12-7-11(4-1-5-14-8-11)6-9-2-3-10(13)15-9/h2-3H,1,4-8H2
InChIKeySBEYFWQUHNSOLV-UHFFFAOYSA-N
MW309.66 g/mol
LogP4.14
Rot. Bonds3

About 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane

3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane (PubChem CID 66042669) has the molecular formula C11H14BrClOS and a molecular weight of 309.66 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane
PubChem CID66042669
Molecular FormulaC11H14BrClOS
Molecular Weight309.66 g/mol
Exact Mass307.96
IUPAC Name3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane
SMILESClc1ccc(CC2(CBr)CCCOC2)s1
InChIInChI=1S/C11H14BrClOS/c12-7-11(4-1-5-14-8-11)6-9-2-3-10(13)15-9/h2-3H,1,4-8H2
InChIKeySBEYFWQUHNSOLV-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.66
LogP ≤ 54.14
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-[(5-chlorothiophen-2-yl)methyl]oxetan-3-yl]methanol
CID 116930330
4-[(5-chlorothiophen-2-yl)methyl]oxepan-4-amine
CID 65076621
3-[(5-chlorothiophen-2-yl)methyl]oxolan-3-ol
CID 65146101
3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
CID 66043066
[1-[(5-chlorothiophen-2-yl)methyl]cyclopropyl]methanol
CID 66025210
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
CID 103744232
2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene
CID 66049979
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
CID 65147193
N-[[1-[(5-chlorothiophen-2-yl)methyl]cyclohexyl]methyl]propan-1-amine
CID 63507651
3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane
CID 66033688
4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol
CID 103982903

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane?
The IUPAC name of 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane (CID 66042669) is 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane.
What is the SMILES notation for 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane?
The canonical SMILES for 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane is Clc1ccc(CC2(CBr)CCCOC2)s1.
What is the InChIKey of 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane?
The InChIKey is SBEYFWQUHNSOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClOS/c12-7-11(4-1-5-14-8-11)6-9-2-3-10(13)15-9/h2-3H,1,4-8H2.
What are the key properties of 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane?
3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane has a molecular weight of 309.66 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane is sourced from PubChem (CID 66042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).