3-tetracosan-12-ylthiophene

C28H52S — CID 175257846

IUPAC3-tetracosan-12-ylthiophene
SMILESCCCCCCCCCCCCC(CCCCCCCCCCC)c1ccsc1
InChIInChI=1S/C28H52S/c1-3-5-7-9-11-13-15-17-19-21-23-27(28-24-25-29-26-28)22-20-18-16-14-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3
InChIKeyCZUHLTNEZAXINT-UHFFFAOYSA-N
MW420.79 g/mol
LogP11.06
Rot. Bonds22

About 3-tetracosan-12-ylthiophene

3-tetracosan-12-ylthiophene (PubChem CID 175257846) has the molecular formula C28H52S and a molecular weight of 420.79 g/mol. Its IUPAC name is 3-tetracosan-12-ylthiophene.

Molecular Properties

Compound Name3-tetracosan-12-ylthiophene
PubChem CID175257846
Molecular FormulaC28H52S
Molecular Weight420.79 g/mol
Exact Mass420.38
IUPAC Name3-tetracosan-12-ylthiophene
SMILESCCCCCCCCCCCCC(CCCCCCCCCCC)c1ccsc1
InChIInChI=1S/C28H52S/c1-3-5-7-9-11-13-15-17-19-21-23-27(28-24-25-29-26-28)22-20-18-16-14-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3
InChIKeyCZUHLTNEZAXINT-UHFFFAOYSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.79
LogP ≤ 511.06
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-tetracosan-12-ylthiophene?
The IUPAC name of 3-tetracosan-12-ylthiophene (CID 175257846) is 3-tetracosan-12-ylthiophene.
What is the SMILES notation for 3-tetracosan-12-ylthiophene?
The canonical SMILES for 3-tetracosan-12-ylthiophene is CCCCCCCCCCCCC(CCCCCCCCCCC)c1ccsc1.
What is the InChIKey of 3-tetracosan-12-ylthiophene?
The InChIKey is CZUHLTNEZAXINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52S/c1-3-5-7-9-11-13-15-17-19-21-23-27(28-24-25-29-26-28)22-20-18-16-14-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3.
What are the key properties of 3-tetracosan-12-ylthiophene?
3-tetracosan-12-ylthiophene has a molecular weight of 420.79 g/mol, XLogP of 11.06, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetracosan-12-ylthiophene is sourced from PubChem (CID 175257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).