3-hexadecyl-2-phenylthiophene

C26H40S — CID 101022658

IUPAC3-hexadecyl-2-phenylthiophene
SMILESCCCCCCCCCCCCCCCCc1ccsc1-c1ccccc1
InChIInChI=1S/C26H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-25-22-23-27-26(25)24-19-17-15-18-20-24/h15,17-20,22-23H,2-14,16,21H2,1H3
InChIKeyANGDHGWASIACLS-UHFFFAOYSA-N
MW384.67 g/mol
LogP9.44
Rot. Bonds16

About 3-hexadecyl-2-phenylthiophene

3-hexadecyl-2-phenylthiophene (PubChem CID 101022658) has the molecular formula C26H40S and a molecular weight of 384.67 g/mol. Its IUPAC name is 3-hexadecyl-2-phenylthiophene.

Molecular Properties

Compound Name3-hexadecyl-2-phenylthiophene
PubChem CID101022658
Molecular FormulaC26H40S
Molecular Weight384.67 g/mol
Exact Mass384.29
IUPAC Name3-hexadecyl-2-phenylthiophene
SMILESCCCCCCCCCCCCCCCCc1ccsc1-c1ccccc1
InChIInChI=1S/C26H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-25-22-23-27-26(25)24-19-17-15-18-20-24/h15,17-20,22-23H,2-14,16,21H2,1H3
InChIKeyANGDHGWASIACLS-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.67
LogP ≤ 59.44
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

3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane
CID 12981000
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
CID 11027364
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-phenylthiophene?
The IUPAC name of 3-hexadecyl-2-phenylthiophene (CID 101022658) is 3-hexadecyl-2-phenylthiophene.
What is the SMILES notation for 3-hexadecyl-2-phenylthiophene?
The canonical SMILES for 3-hexadecyl-2-phenylthiophene is CCCCCCCCCCCCCCCCc1ccsc1-c1ccccc1.
What is the InChIKey of 3-hexadecyl-2-phenylthiophene?
The InChIKey is ANGDHGWASIACLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-25-22-23-27-26(25)24-19-17-15-18-20-24/h15,17-20,22-23H,2-14,16,21H2,1H3.
What are the key properties of 3-hexadecyl-2-phenylthiophene?
3-hexadecyl-2-phenylthiophene has a molecular weight of 384.67 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-phenylthiophene is sourced from PubChem (CID 101022658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).