2,5-dihexylthiophene 1,1-dioxide

C16H28O2S — CID 10613089

IUPAC2,5-dihexylthiophene 1,1-dioxide
SMILESCCCCCCC1=CC=C(CCCCCC)S1(=O)=O
InChIInChI=1S/C16H28O2S/c1-3-5-7-9-11-15-13-14-16(19(15,17)18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKYMWALYBWORUHD-UHFFFAOYSA-N
MW284.46 g/mol
LogP5.12
Rot. Bonds10

About 2,5-dihexylthiophene 1,1-dioxide

2,5-dihexylthiophene 1,1-dioxide (PubChem CID 10613089) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 2,5-dihexylthiophene 1,1-dioxide.

Molecular Properties

Compound Name2,5-dihexylthiophene 1,1-dioxide
PubChem CID10613089
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name2,5-dihexylthiophene 1,1-dioxide
SMILESCCCCCCC1=CC=C(CCCCCC)S1(=O)=O
InChIInChI=1S/C16H28O2S/c1-3-5-7-9-11-15-13-14-16(19(15,17)18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKYMWALYBWORUHD-UHFFFAOYSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-dihexylthiophene 1,1-dioxide?
The IUPAC name of 2,5-dihexylthiophene 1,1-dioxide (CID 10613089) is 2,5-dihexylthiophene 1,1-dioxide.
What is the SMILES notation for 2,5-dihexylthiophene 1,1-dioxide?
The canonical SMILES for 2,5-dihexylthiophene 1,1-dioxide is CCCCCCC1=CC=C(CCCCCC)S1(=O)=O.
What is the InChIKey of 2,5-dihexylthiophene 1,1-dioxide?
The InChIKey is KYMWALYBWORUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-3-5-7-9-11-15-13-14-16(19(15,17)18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2,5-dihexylthiophene 1,1-dioxide?
2,5-dihexylthiophene 1,1-dioxide has a molecular weight of 284.46 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexylthiophene 1,1-dioxide is sourced from PubChem (CID 10613089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).