3-dodecylthiophene

C16H28S — CID 2733655

IUPAC3-dodecylthiophene
SMILESCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C16H28S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3
InChIKeyRFKWIEFTBMACPZ-UHFFFAOYSA-N
MW252.47 g/mol
LogP6.21
Rot. Bonds11

About 3-dodecylthiophene

3-dodecylthiophene (PubChem CID 2733655) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3-dodecylthiophene.

Molecular Properties

Compound Name3-dodecylthiophene
PubChem CID2733655
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3-dodecylthiophene
SMILESCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C16H28S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3
InChIKeyRFKWIEFTBMACPZ-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 56.21
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-dodecylthiophene?
The IUPAC name of 3-dodecylthiophene (CID 2733655) is 3-dodecylthiophene.
What is the SMILES notation for 3-dodecylthiophene?
The canonical SMILES for 3-dodecylthiophene is CCCCCCCCCCCCc1ccsc1.
What is the InChIKey of 3-dodecylthiophene?
The InChIKey is RFKWIEFTBMACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3.
What are the key properties of 3-dodecylthiophene?
3-dodecylthiophene has a molecular weight of 252.47 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylthiophene is sourced from PubChem (CID 2733655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).