1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene

C22H22S3 — CID 10667631

IUPAC1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
SMILESCCCCCCc1ccsc1-c1sc(-c2cccs2)c2ccccc12
InChIInChI=1S/C22H22S3/c1-2-3-4-5-9-16-13-15-24-20(16)22-18-11-7-6-10-17(18)21(25-22)19-12-8-14-23-19/h6-8,10-15H,2-5,9H2,1H3
InChIKeyAQQWRCMOVMHCLO-UHFFFAOYSA-N
MW382.62 g/mol
LogP8.48
Rot. Bonds7

About 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene

1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene (PubChem CID 10667631) has the molecular formula C22H22S3 and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene.

Molecular Properties

Compound Name1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
PubChem CID10667631
Molecular FormulaC22H22S3
Molecular Weight382.62 g/mol
Exact Mass382.09
IUPAC Name1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
SMILESCCCCCCc1ccsc1-c1sc(-c2cccs2)c2ccccc12
InChIInChI=1S/C22H22S3/c1-2-3-4-5-9-16-13-15-24-20(16)22-18-11-7-6-10-17(18)21(25-22)19-12-8-14-23-19/h6-8,10-15H,2-5,9H2,1H3
InChIKeyAQQWRCMOVMHCLO-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pentyl-2-thiophen-2-ylthiophene;phenazine
CID 175409994
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-hexadecyl-2-phenylthiophene
CID 101022658
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-propyl-2-thiophen-2-ylthiophene
CID 69104145
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene?
The IUPAC name of 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene (CID 10667631) is 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene.
What is the SMILES notation for 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene?
The canonical SMILES for 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene is CCCCCCc1ccsc1-c1sc(-c2cccs2)c2ccccc12.
What is the InChIKey of 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene?
The InChIKey is AQQWRCMOVMHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S3/c1-2-3-4-5-9-16-13-15-24-20(16)22-18-11-7-6-10-17(18)21(25-22)19-12-8-14-23-19/h6-8,10-15H,2-5,9H2,1H3.
What are the key properties of 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene?
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene has a molecular weight of 382.62 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene is sourced from PubChem (CID 10667631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).