3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene

C16H27BrS — CID 122547164

IUPAC3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene
SMILESCC(C)c1cc(CCCCCCBr)c(C(C)C)s1
InChIInChI=1S/C16H27BrS/c1-12(2)15-11-14(16(18-15)13(3)4)9-7-5-6-8-10-17/h11-13H,5-10H2,1-4H3
InChIKeyUMDZSPMKZIIGHC-UHFFFAOYSA-N
MW331.36 g/mol
LogP6.49
Rot. Bonds8

About 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene

3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene (PubChem CID 122547164) has the molecular formula C16H27BrS and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene.

Molecular Properties

Compound Name3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene
PubChem CID122547164
Molecular FormulaC16H27BrS
Molecular Weight331.36 g/mol
Exact Mass330.10
IUPAC Name3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene
SMILESCC(C)c1cc(CCCCCCBr)c(C(C)C)s1
InChIInChI=1S/C16H27BrS/c1-12(2)15-11-14(16(18-15)13(3)4)9-7-5-6-8-10-17/h11-13H,5-10H2,1-4H3
InChIKeyUMDZSPMKZIIGHC-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene?
The IUPAC name of 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene (CID 122547164) is 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene.
What is the SMILES notation for 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene?
The canonical SMILES for 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene is CC(C)c1cc(CCCCCCBr)c(C(C)C)s1.
What is the InChIKey of 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene?
The InChIKey is UMDZSPMKZIIGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrS/c1-12(2)15-11-14(16(18-15)13(3)4)9-7-5-6-8-10-17/h11-13H,5-10H2,1-4H3.
What are the key properties of 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene?
3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene has a molecular weight of 331.36 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromohexyl)-2,5-di(propan-2-yl)thiophene is sourced from PubChem (CID 122547164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).