2,5-dichloro-3-heptylthiophene

C11H16Cl2S — CID 130384457

IUPAC2,5-dichloro-3-heptylthiophene
SMILESCCCCCCCc1cc(Cl)sc1Cl
InChIInChI=1S/C11H16Cl2S/c1-2-3-4-5-6-7-9-8-10(12)14-11(9)13/h8H,2-7H2,1H3
InChIKeyHISAEXYQRZFYLN-UHFFFAOYSA-N
MW251.22 g/mol
LogP5.57
Rot. Bonds6

About 2,5-dichloro-3-heptylthiophene

2,5-dichloro-3-heptylthiophene (PubChem CID 130384457) has the molecular formula C11H16Cl2S and a molecular weight of 251.22 g/mol. Its IUPAC name is 2,5-dichloro-3-heptylthiophene.

Molecular Properties

Compound Name2,5-dichloro-3-heptylthiophene
PubChem CID130384457
Molecular FormulaC11H16Cl2S
Molecular Weight251.22 g/mol
Exact Mass250.03
IUPAC Name2,5-dichloro-3-heptylthiophene
SMILESCCCCCCCc1cc(Cl)sc1Cl
InChIInChI=1S/C11H16Cl2S/c1-2-3-4-5-6-7-9-8-10(12)14-11(9)13/h8H,2-7H2,1H3
InChIKeyHISAEXYQRZFYLN-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.22
LogP ≤ 55.57
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-heptylthiophene?
The IUPAC name of 2,5-dichloro-3-heptylthiophene (CID 130384457) is 2,5-dichloro-3-heptylthiophene.
What is the SMILES notation for 2,5-dichloro-3-heptylthiophene?
The canonical SMILES for 2,5-dichloro-3-heptylthiophene is CCCCCCCc1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-3-heptylthiophene?
The InChIKey is HISAEXYQRZFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2S/c1-2-3-4-5-6-7-9-8-10(12)14-11(9)13/h8H,2-7H2,1H3.
What are the key properties of 2,5-dichloro-3-heptylthiophene?
2,5-dichloro-3-heptylthiophene has a molecular weight of 251.22 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-heptylthiophene is sourced from PubChem (CID 130384457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).