2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole

C24H21BrS — CID 87245571

IUPAC2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=C(CCC2C=Cc3ccccc32)C2=CC3SC(Br)=CC3=C(C)C2=C1
InChIInChI=1S/C24H21BrS/c1-14-11-20-15(2)21-13-24(25)26-23(21)12-22(20)18(14)10-9-17-8-7-16-5-3-4-6-19(16)17/h3-8,11-13,17,23H,9-10H2,1-2H3
InChIKeyKEVZDOBIVHSNQV-UHFFFAOYSA-N
MW421.40 g/mol
LogP7.44
Rot. Bonds3

About 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole

2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole (PubChem CID 87245571) has the molecular formula C24H21BrS and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole.

Molecular Properties

Compound Name2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole
PubChem CID87245571
Molecular FormulaC24H21BrS
Molecular Weight421.40 g/mol
Exact Mass420.05
IUPAC Name2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=C(CCC2C=Cc3ccccc32)C2=CC3SC(Br)=CC3=C(C)C2=C1
InChIInChI=1S/C24H21BrS/c1-14-11-20-15(2)21-13-24(25)26-23(21)12-22(20)18(14)10-9-17-8-7-16-5-3-4-6-19(16)17/h3-8,11-13,17,23H,9-10H2,1-2H3
InChIKeyKEVZDOBIVHSNQV-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
The IUPAC name of 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole (CID 87245571) is 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole.
What is the SMILES notation for 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
The canonical SMILES for 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole is CC1=C(CCC2C=Cc3ccccc32)C2=CC3SC(Br)=CC3=C(C)C2=C1.
What is the InChIKey of 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
The InChIKey is KEVZDOBIVHSNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrS/c1-14-11-20-15(2)21-13-24(25)26-23(21)12-22(20)18(14)10-9-17-8-7-16-5-3-4-6-19(16)17/h3-8,11-13,17,23H,9-10H2,1-2H3.
What are the key properties of 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole has a molecular weight of 421.40 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[2-(1H-inden-1-yl)ethyl]-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole is sourced from PubChem (CID 87245571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).