2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane

C11H14BrClOS — CID 131115472

IUPAC2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane
SMILESClCC1(Cc2cc(Br)cs2)CCCCO1
InChIInChI=1S/C11H14BrClOS/c12-9-5-10(15-7-9)6-11(8-13)3-1-2-4-14-11/h5,7H,1-4,6,8H2
InChIKeyDTAOTHWSLLYBQD-UHFFFAOYSA-N
MW309.66 g/mol
LogP4.23
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane

2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane (PubChem CID 131115472) has the molecular formula C11H14BrClOS and a molecular weight of 309.66 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane
PubChem CID131115472
Molecular FormulaC11H14BrClOS
Molecular Weight309.66 g/mol
Exact Mass307.96
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane
SMILESClCC1(Cc2cc(Br)cs2)CCCCO1
InChIInChI=1S/C11H14BrClOS/c12-9-5-10(15-7-9)6-11(8-13)3-1-2-4-14-11/h5,7H,1-4,6,8H2
InChIKeyDTAOTHWSLLYBQD-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane (CID 131115472) is 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane is ClCC1(Cc2cc(Br)cs2)CCCCO1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane?
The InChIKey is DTAOTHWSLLYBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClOS/c12-9-5-10(15-7-9)6-11(8-13)3-1-2-4-14-11/h5,7H,1-4,6,8H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane?
2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane has a molecular weight of 309.66 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane is sourced from PubChem (CID 131115472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).