2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene

C16H26Br2O3S2 — CID 159470028

IUPAC2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene
SMILESCC(C)(C)COCCCC(C)(C)CS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H26Br2O3S2/c1-15(2,3)10-21-8-6-7-16(4,5)11-23(19,20)13-9-12(17)14(18)22-13/h9H,6-8,10-11H2,1-5H3
InChIKeyNPLDSXHNVKTZNQ-UHFFFAOYSA-N
MW490.32 g/mol
LogP5.92
Rot. Bonds8

About 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene

2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene (PubChem CID 159470028) has the molecular formula C16H26Br2O3S2 and a molecular weight of 490.32 g/mol. Its IUPAC name is 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene
PubChem CID159470028
Molecular FormulaC16H26Br2O3S2
Molecular Weight490.32 g/mol
Exact Mass487.97
IUPAC Name2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene
SMILESCC(C)(C)COCCCC(C)(C)CS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H26Br2O3S2/c1-15(2,3)10-21-8-6-7-16(4,5)11-23(19,20)13-9-12(17)14(18)22-13/h9H,6-8,10-11H2,1-5H3
InChIKeyNPLDSXHNVKTZNQ-UHFFFAOYSA-N
XLogP5.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.32
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene?
The IUPAC name of 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene (CID 159470028) is 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene.
What is the SMILES notation for 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene?
The canonical SMILES for 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene is CC(C)(C)COCCCC(C)(C)CS(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene?
The InChIKey is NPLDSXHNVKTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Br2O3S2/c1-15(2,3)10-21-8-6-7-16(4,5)11-23(19,20)13-9-12(17)14(18)22-13/h9H,6-8,10-11H2,1-5H3.
What are the key properties of 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene?
2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene has a molecular weight of 490.32 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[5-(2,2-dimethylpropoxy)-2,2-dimethylpentyl]sulfonylthiophene is sourced from PubChem (CID 159470028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).