7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole

C23H20S — CID 87245490

IUPAC7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=C(CC2C=Cc3ccccc32)C2=CC3SC=CC3=C(C)C2=C1
InChIInChI=1S/C23H20S/c1-14-11-21-15(2)18-9-10-24-23(18)13-22(21)20(14)12-17-8-7-16-5-3-4-6-19(16)17/h3-11,13,17,23H,12H2,1-2H3
InChIKeyCCPBJWPGQWIORB-UHFFFAOYSA-N
MW328.48 g/mol
LogP6.33
Rot. Bonds2

About 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole

7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole (PubChem CID 87245490) has the molecular formula C23H20S and a molecular weight of 328.48 g/mol. Its IUPAC name is 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole.

Molecular Properties

Compound Name7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole
PubChem CID87245490
Molecular FormulaC23H20S
Molecular Weight328.48 g/mol
Exact Mass328.13
IUPAC Name7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=C(CC2C=Cc3ccccc32)C2=CC3SC=CC3=C(C)C2=C1
InChIInChI=1S/C23H20S/c1-14-11-21-15(2)18-9-10-24-23(18)13-22(21)20(14)12-17-8-7-16-5-3-4-6-19(16)17/h3-11,13,17,23H,12H2,1-2H3
InChIKeyCCPBJWPGQWIORB-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
The IUPAC name of 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole (CID 87245490) is 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole.
What is the SMILES notation for 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
The canonical SMILES for 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole is CC1=C(CC2C=Cc3ccccc32)C2=CC3SC=CC3=C(C)C2=C1.
What is the InChIKey of 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
The InChIKey is CCPBJWPGQWIORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S/c1-14-11-21-15(2)18-9-10-24-23(18)13-22(21)20(14)12-17-8-7-16-5-3-4-6-19(16)17/h3-11,13,17,23H,12H2,1-2H3.
What are the key properties of 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole?
7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole has a molecular weight of 328.48 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-inden-1-ylmethyl)-4,6-dimethyl-8aH-cyclopenta[f][1]benzothiole is sourced from PubChem (CID 87245490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).