2,5-dichloro-3-octylthiophene

C12H18Cl2S — CID 66619378

IUPAC2,5-dichloro-3-octylthiophene
SMILESCCCCCCCCc1cc(Cl)sc1Cl
InChIInChI=1S/C12H18Cl2S/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h9H,2-8H2,1H3
InChIKeyWXHFBYFQQPEBJR-UHFFFAOYSA-N
MW265.25 g/mol
LogP5.96
Rot. Bonds7

About 2,5-dichloro-3-octylthiophene

2,5-dichloro-3-octylthiophene (PubChem CID 66619378) has the molecular formula C12H18Cl2S and a molecular weight of 265.25 g/mol. Its IUPAC name is 2,5-dichloro-3-octylthiophene.

Molecular Properties

Compound Name2,5-dichloro-3-octylthiophene
PubChem CID66619378
Molecular FormulaC12H18Cl2S
Molecular Weight265.25 g/mol
Exact Mass264.05
IUPAC Name2,5-dichloro-3-octylthiophene
SMILESCCCCCCCCc1cc(Cl)sc1Cl
InChIInChI=1S/C12H18Cl2S/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h9H,2-8H2,1H3
InChIKeyWXHFBYFQQPEBJR-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.25
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dichloro-3-octylthiophene?
The IUPAC name of 2,5-dichloro-3-octylthiophene (CID 66619378) is 2,5-dichloro-3-octylthiophene.
What is the SMILES notation for 2,5-dichloro-3-octylthiophene?
The canonical SMILES for 2,5-dichloro-3-octylthiophene is CCCCCCCCc1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-3-octylthiophene?
The InChIKey is WXHFBYFQQPEBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2S/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h9H,2-8H2,1H3.
What are the key properties of 2,5-dichloro-3-octylthiophene?
2,5-dichloro-3-octylthiophene has a molecular weight of 265.25 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-octylthiophene is sourced from PubChem (CID 66619378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).