2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione

C34H50Br2O2S2 — CID 66801901

IUPAC2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione
SMILESCCCCCCCCCCCCc1c(Br)sc2c1C(=O)C(=O)c1c-2sc(Br)c1CCCCCCCCCCCC
InChIInChI=1S/C34H50Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(37)30(38)28-26(34(36)40-32(28)31(27)39-33(25)35)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyGCHJWBIHHFYPDA-UHFFFAOYSA-N
MW714.71 g/mol
LogP13.31
Rot. Bonds22

About 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione

2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione (PubChem CID 66801901) has the molecular formula C34H50Br2O2S2 and a molecular weight of 714.71 g/mol. Its IUPAC name is 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione
PubChem CID66801901
Molecular FormulaC34H50Br2O2S2
Molecular Weight714.71 g/mol
Exact Mass712.16
IUPAC Name2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione
SMILESCCCCCCCCCCCCc1c(Br)sc2c1C(=O)C(=O)c1c-2sc(Br)c1CCCCCCCCCCCC
InChIInChI=1S/C34H50Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(37)30(38)28-26(34(36)40-32(28)31(27)39-33(25)35)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyGCHJWBIHHFYPDA-UHFFFAOYSA-N
XLogP13.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione?
The IUPAC name of 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione (CID 66801901) is 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione.
What is the SMILES notation for 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione?
The canonical SMILES for 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione is CCCCCCCCCCCCc1c(Br)sc2c1C(=O)C(=O)c1c-2sc(Br)c1CCCCCCCCCCCC.
What is the InChIKey of 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione?
The InChIKey is GCHJWBIHHFYPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(37)30(38)28-26(34(36)40-32(28)31(27)39-33(25)35)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione?
2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione has a molecular weight of 714.71 g/mol, XLogP of 13.31, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione is sourced from PubChem (CID 66801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).