3-heptylthiophene

C11H18S — CID 566850

IUPAC3-heptylthiophene
SMILESCCCCCCCc1ccsc1
InChIInChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
InChIKeyIUUMHORDQCAXQU-UHFFFAOYSA-N
MW182.33 g/mol
LogP4.26
Rot. Bonds6

About 3-heptylthiophene

3-heptylthiophene (PubChem CID 566850) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3-heptylthiophene.

Molecular Properties

Compound Name3-heptylthiophene
PubChem CID566850
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3-heptylthiophene
SMILESCCCCCCCc1ccsc1
InChIInChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
InChIKeyIUUMHORDQCAXQU-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.26
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 3-heptylthiophene?
The IUPAC name of 3-heptylthiophene (CID 566850) is 3-heptylthiophene.
What is the SMILES notation for 3-heptylthiophene?
The canonical SMILES for 3-heptylthiophene is CCCCCCCc1ccsc1.
What is the InChIKey of 3-heptylthiophene?
The InChIKey is IUUMHORDQCAXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3.
What are the key properties of 3-heptylthiophene?
3-heptylthiophene has a molecular weight of 182.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylthiophene is sourced from PubChem (CID 566850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).