2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole

C23H26S2 — CID 71080847

IUPAC2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole
SMILESCCC(C)c1cc2cc3cc4sc(C(C)(C)CC)cc4cc3cc2s1
InChIInChI=1S/C23H26S2/c1-6-14(3)19-12-17-8-15-11-21-18(9-16(15)10-20(17)24-19)13-22(25-21)23(4,5)7-2/h8-14H,6-7H2,1-5H3
InChIKeyAQCQGPIXSZRGFI-UHFFFAOYSA-N
MW366.60 g/mol
LogP8.47
Rot. Bonds4

About 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole

2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole (PubChem CID 71080847) has the molecular formula C23H26S2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole.

Molecular Properties

Compound Name2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole
PubChem CID71080847
Molecular FormulaC23H26S2
Molecular Weight366.60 g/mol
Exact Mass366.15
IUPAC Name2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole
SMILESCCC(C)c1cc2cc3cc4sc(C(C)(C)CC)cc4cc3cc2s1
InChIInChI=1S/C23H26S2/c1-6-14(3)19-12-17-8-15-11-21-18(9-16(15)10-20(17)24-19)13-22(25-21)23(4,5)7-2/h8-14H,6-7H2,1-5H3
InChIKeyAQCQGPIXSZRGFI-UHFFFAOYSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.60
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole?
The IUPAC name of 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole (CID 71080847) is 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole.
What is the SMILES notation for 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole?
The canonical SMILES for 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole is CCC(C)c1cc2cc3cc4sc(C(C)(C)CC)cc4cc3cc2s1.
What is the InChIKey of 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole?
The InChIKey is AQCQGPIXSZRGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26S2/c1-6-14(3)19-12-17-8-15-11-21-18(9-16(15)10-20(17)24-19)13-22(25-21)23(4,5)7-2/h8-14H,6-7H2,1-5H3.
What are the key properties of 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole?
2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole has a molecular weight of 366.60 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7-(2-methylbutan-2-yl)-[1]benzothiolo[6,5-f][1]benzothiole is sourced from PubChem (CID 71080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).