2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole

C24H32Br2S2 — CID 71040736

IUPAC2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)c1c2cc(Br)sc2c(C(CC)CCCC)c2cc(Br)sc12
InChIInChI=1S/C24H32Br2S2/c1-5-9-11-15(7-3)21-17-13-19(25)28-24(17)22(16(8-4)12-10-6-2)18-14-20(26)27-23(18)21/h13-16H,5-12H2,1-4H3
InChIKeyNKHKBRRVZQTSSO-UHFFFAOYSA-N
MW544.46 g/mol
LogP11.01
Rot. Bonds10

About 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole

2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole (PubChem CID 71040736) has the molecular formula C24H32Br2S2 and a molecular weight of 544.46 g/mol. Its IUPAC name is 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole
PubChem CID71040736
Molecular FormulaC24H32Br2S2
Molecular Weight544.46 g/mol
Exact Mass542.03
IUPAC Name2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)c1c2cc(Br)sc2c(C(CC)CCCC)c2cc(Br)sc12
InChIInChI=1S/C24H32Br2S2/c1-5-9-11-15(7-3)21-17-13-19(25)28-24(17)22(16(8-4)12-10-6-2)18-14-20(26)27-23(18)21/h13-16H,5-12H2,1-4H3
InChIKeyNKHKBRRVZQTSSO-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole (CID 71040736) is 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole is CCCCC(CC)c1c2cc(Br)sc2c(C(CC)CCCC)c2cc(Br)sc12.
What is the InChIKey of 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is NKHKBRRVZQTSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Br2S2/c1-5-9-11-15(7-3)21-17-13-19(25)28-24(17)22(16(8-4)12-10-6-2)18-14-20(26)27-23(18)21/h13-16H,5-12H2,1-4H3.
What are the key properties of 2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole?
2,6-dibromo-4,8-di(heptan-3-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 544.46 g/mol, XLogP of 11.01, 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-di(heptan-3-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 71040736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).