2-[1-(6-bromohexoxy)propyl]-5-methylthiophene

C14H23BrOS — CID 19996078

IUPAC2-[1-(6-bromohexoxy)propyl]-5-methylthiophene
SMILESCCC(OCCCCCCBr)c1ccc(C)s1
InChIInChI=1S/C14H23BrOS/c1-3-13(14-9-8-12(2)17-14)16-11-7-5-4-6-10-15/h8-9,13H,3-7,10-11H2,1-2H3
InChIKeyPXPOJARNBVVRER-UHFFFAOYSA-N
MW319.31 g/mol
LogP5.48
Rot. Bonds9

About 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene

2-[1-(6-bromohexoxy)propyl]-5-methylthiophene (PubChem CID 19996078) has the molecular formula C14H23BrOS and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[1-(6-bromohexoxy)propyl]-5-methylthiophene
PubChem CID19996078
Molecular FormulaC14H23BrOS
Molecular Weight319.31 g/mol
Exact Mass318.07
IUPAC Name2-[1-(6-bromohexoxy)propyl]-5-methylthiophene
SMILESCCC(OCCCCCCBr)c1ccc(C)s1
InChIInChI=1S/C14H23BrOS/c1-3-13(14-9-8-12(2)17-14)16-11-7-5-4-6-10-15/h8-9,13H,3-7,10-11H2,1-2H3
InChIKeyPXPOJARNBVVRER-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene?
The IUPAC name of 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene (CID 19996078) is 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene.
What is the SMILES notation for 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene?
The canonical SMILES for 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene is CCC(OCCCCCCBr)c1ccc(C)s1.
What is the InChIKey of 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene?
The InChIKey is PXPOJARNBVVRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrOS/c1-3-13(14-9-8-12(2)17-14)16-11-7-5-4-6-10-15/h8-9,13H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene?
2-[1-(6-bromohexoxy)propyl]-5-methylthiophene has a molecular weight of 319.31 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromohexoxy)propyl]-5-methylthiophene is sourced from PubChem (CID 19996078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).