7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole

C25H24S — CID 87245987

IUPAC7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=C(CCC2C=Cc3ccccc32)C2=CC3SC(C)=C(C)C3=CC2=C1
InChIInChI=1S/C25H24S/c1-15-12-20-13-23-16(2)17(3)26-25(23)14-24(20)21(15)11-10-19-9-8-18-6-4-5-7-22(18)19/h4-9,12-14,19,25H,10-11H2,1-3H3
InChIKeyYWFUZRNHEHBAQC-UHFFFAOYSA-N
MW356.53 g/mol
LogP7.11
Rot. Bonds3

About 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole

7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole (PubChem CID 87245987) has the molecular formula C25H24S and a molecular weight of 356.53 g/mol. Its IUPAC name is 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole.

Molecular Properties

Compound Name7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole
PubChem CID87245987
Molecular FormulaC25H24S
Molecular Weight356.53 g/mol
Exact Mass356.16
IUPAC Name7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=C(CCC2C=Cc3ccccc32)C2=CC3SC(C)=C(C)C3=CC2=C1
InChIInChI=1S/C25H24S/c1-15-12-20-13-23-16(2)17(3)26-25(23)14-24(20)21(15)11-10-19-9-8-18-6-4-5-7-22(18)19/h4-9,12-14,19,25H,10-11H2,1-3H3
InChIKeyYWFUZRNHEHBAQC-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
The IUPAC name of 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole (CID 87245987) is 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole.
What is the SMILES notation for 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
The canonical SMILES for 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole is CC1=C(CCC2C=Cc3ccccc32)C2=CC3SC(C)=C(C)C3=CC2=C1.
What is the InChIKey of 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
The InChIKey is YWFUZRNHEHBAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24S/c1-15-12-20-13-23-16(2)17(3)26-25(23)14-24(20)21(15)11-10-19-9-8-18-6-4-5-7-22(18)19/h4-9,12-14,19,25H,10-11H2,1-3H3.
What are the key properties of 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole has a molecular weight of 356.53 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole is sourced from PubChem (CID 87245987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).