2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane

C11H14BrClOS — CID 79992129

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane
SMILESCc1cc(C(Cl)C2CCCCO2)sc1Br
InChIInChI=1S/C11H14BrClOS/c1-7-6-9(15-11(7)12)10(13)8-4-2-3-5-14-8/h6,8,10H,2-5H2,1H3
InChIKeyRWKAFDLRLUSXDM-UHFFFAOYSA-N
MW309.66 g/mol
LogP4.67
Rot. Bonds2

About 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane

2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane (PubChem CID 79992129) has the molecular formula C11H14BrClOS and a molecular weight of 309.66 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane
PubChem CID79992129
Molecular FormulaC11H14BrClOS
Molecular Weight309.66 g/mol
Exact Mass307.96
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane
SMILESCc1cc(C(Cl)C2CCCCO2)sc1Br
InChIInChI=1S/C11H14BrClOS/c1-7-6-9(15-11(7)12)10(13)8-4-2-3-5-14-8/h6,8,10H,2-5H2,1H3
InChIKeyRWKAFDLRLUSXDM-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.66
LogP ≤ 54.67
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-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane (CID 79992129) is 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane is Cc1cc(C(Cl)C2CCCCO2)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane?
The InChIKey is RWKAFDLRLUSXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClOS/c1-7-6-9(15-11(7)12)10(13)8-4-2-3-5-14-8/h6,8,10H,2-5H2,1H3.
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane?
2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane has a molecular weight of 309.66 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]oxane is sourced from PubChem (CID 79992129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).