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

C30H44Br2S2 — CID 68810648

IUPAC2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
SMILESCCCCCCCCCCc1c2cc(Br)sc2c(CCCCCCCCCC)c2cc(Br)sc12
InChIInChI=1S/C30H44Br2S2/c1-3-5-7-9-11-13-15-17-19-23-25-21-27(31)34-30(25)24(26-22-28(32)33-29(23)26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyLMEHBUUXNDCDQA-UHFFFAOYSA-N
MW628.62 g/mol
LogP13.01
Rot. Bonds18

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

2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole (PubChem CID 68810648) has the molecular formula C30H44Br2S2 and a molecular weight of 628.62 g/mol. Its IUPAC name is 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
PubChem CID68810648
Molecular FormulaC30H44Br2S2
Molecular Weight628.62 g/mol
Exact Mass626.13
IUPAC Name2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
SMILESCCCCCCCCCCc1c2cc(Br)sc2c(CCCCCCCCCC)c2cc(Br)sc12
InChIInChI=1S/C30H44Br2S2/c1-3-5-7-9-11-13-15-17-19-23-25-21-27(31)34-30(25)24(26-22-28(32)33-29(23)26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyLMEHBUUXNDCDQA-UHFFFAOYSA-N
XLogP13.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 513.01
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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Related Compounds

2,7-dibromo-4,5-dioctyl-1-benzothiophene
CID 141421142
(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
2,5-dibromo-3,4-didecylthiophene
CID 59856343
4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
CID 132597213
4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 67400939
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole
CID 71040736
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole (CID 68810648) is 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole is CCCCCCCCCCc1c2cc(Br)sc2c(CCCCCCCCCC)c2cc(Br)sc12.
What is the InChIKey of 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole?
The InChIKey is LMEHBUUXNDCDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Br2S2/c1-3-5-7-9-11-13-15-17-19-23-25-21-27(31)34-30(25)24(26-22-28(32)33-29(23)26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole?
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole has a molecular weight of 628.62 g/mol, XLogP of 13.01, 18 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-didecylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 68810648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).