3-dodecan-6-ylthiophene

C16H28S — CID 129156957

IUPAC3-dodecan-6-ylthiophene
SMILESCCCCCCC(CCCCC)c1ccsc1
InChIInChI=1S/C16H28S/c1-3-5-7-9-11-15(10-8-6-4-2)16-12-13-17-14-16/h12-15H,3-11H2,1-2H3
InChIKeyMSEYNPJPUNFNFB-UHFFFAOYSA-N
MW252.47 g/mol
LogP6.38
Rot. Bonds10

About 3-dodecan-6-ylthiophene

3-dodecan-6-ylthiophene (PubChem CID 129156957) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3-dodecan-6-ylthiophene.

Molecular Properties

Compound Name3-dodecan-6-ylthiophene
PubChem CID129156957
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3-dodecan-6-ylthiophene
SMILESCCCCCCC(CCCCC)c1ccsc1
InChIInChI=1S/C16H28S/c1-3-5-7-9-11-15(10-8-6-4-2)16-12-13-17-14-16/h12-15H,3-11H2,1-2H3
InChIKeyMSEYNPJPUNFNFB-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 56.38
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-dodecan-6-ylthiophene?
The IUPAC name of 3-dodecan-6-ylthiophene (CID 129156957) is 3-dodecan-6-ylthiophene.
What is the SMILES notation for 3-dodecan-6-ylthiophene?
The canonical SMILES for 3-dodecan-6-ylthiophene is CCCCCCC(CCCCC)c1ccsc1.
What is the InChIKey of 3-dodecan-6-ylthiophene?
The InChIKey is MSEYNPJPUNFNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-3-5-7-9-11-15(10-8-6-4-2)16-12-13-17-14-16/h12-15H,3-11H2,1-2H3.
What are the key properties of 3-dodecan-6-ylthiophene?
3-dodecan-6-ylthiophene has a molecular weight of 252.47 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-6-ylthiophene is sourced from PubChem (CID 129156957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).