2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene

C21H28S — CID 58202987

IUPAC2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene
SMILESCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCC)sc1-2
InChIInChI=1S/C21H28S/c1-5-7-9-15-11-12-17-18(13-15)21(3,4)19-14-16(10-8-6-2)22-20(17)19/h11-14H,5-10H2,1-4H3
InChIKeyXOONGCRIINRWQY-UHFFFAOYSA-N
MW312.52 g/mol
LogP6.74
Rot. Bonds6

About 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene

2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene (PubChem CID 58202987) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene.

Molecular Properties

Compound Name2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene
PubChem CID58202987
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Name2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene
SMILESCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCC)sc1-2
InChIInChI=1S/C21H28S/c1-5-7-9-15-11-12-17-18(13-15)21(3,4)19-14-16(10-8-6-2)22-20(17)19/h11-14H,5-10H2,1-4H3
InChIKeyXOONGCRIINRWQY-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene?
The IUPAC name of 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene (CID 58202987) is 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene.
What is the SMILES notation for 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene?
The canonical SMILES for 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene is CCCCc1ccc2c(c1)C(C)(C)c1cc(CCCC)sc1-2.
What is the InChIKey of 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene?
The InChIKey is XOONGCRIINRWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28S/c1-5-7-9-15-11-12-17-18(13-15)21(3,4)19-14-16(10-8-6-2)22-20(17)19/h11-14H,5-10H2,1-4H3.
What are the key properties of 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene?
2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene has a molecular weight of 312.52 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4,4-dimethylindeno[1,2-b]thiophene is sourced from PubChem (CID 58202987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).