2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole

C22H28Br2S2 — CID 66870778

IUPAC2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole
SMILESCCCCCCc1c2cc(Br)sc2c(CCCCCC)c2cc(Br)sc12
InChIInChI=1S/C22H28Br2S2/c1-3-5-7-9-11-15-17-13-19(23)26-22(17)16(12-10-8-6-4-2)18-14-20(24)25-21(15)18/h13-14H,3-12H2,1-2H3
InChIKeyAWYXKECIKVHBKM-UHFFFAOYSA-N
MW516.41 g/mol
LogP9.89
Rot. Bonds10

About 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole

2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole (PubChem CID 66870778) has the molecular formula C22H28Br2S2 and a molecular weight of 516.41 g/mol. Its IUPAC name is 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole
PubChem CID66870778
Molecular FormulaC22H28Br2S2
Molecular Weight516.41 g/mol
Exact Mass514.00
IUPAC Name2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole
SMILESCCCCCCc1c2cc(Br)sc2c(CCCCCC)c2cc(Br)sc12
InChIInChI=1S/C22H28Br2S2/c1-3-5-7-9-11-15-17-13-19(23)26-22(17)16(12-10-8-6-4-2)18-14-20(24)25-21(15)18/h13-14H,3-12H2,1-2H3
InChIKeyAWYXKECIKVHBKM-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole (CID 66870778) is 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole is CCCCCCc1c2cc(Br)sc2c(CCCCCC)c2cc(Br)sc12.
What is the InChIKey of 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole?
The InChIKey is AWYXKECIKVHBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2S2/c1-3-5-7-9-11-15-17-13-19(23)26-22(17)16(12-10-8-6-4-2)18-14-20(24)25-21(15)18/h13-14H,3-12H2,1-2H3.
What are the key properties of 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole?
2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole has a molecular weight of 516.41 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4,8-dihexylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 66870778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).