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

C27H28S — CID 87245498

IUPAC2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=Cc2ccccc2C1C(C)(C)C1=C(C)C=C2C=C3C(C)=C(C)SC3C=C21
InChIInChI=1S/C27H28S/c1-15-11-19-9-7-8-10-21(19)25(15)27(5,6)26-16(2)12-20-13-22-17(3)18(4)28-24(22)14-23(20)26/h7-14,24-25H,1-6H3
InChIKeyDVXVXJHNFATUIN-UHFFFAOYSA-N
MW384.59 g/mol
LogP7.75
Rot. Bonds2

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

2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole (PubChem CID 87245498) has the molecular formula C27H28S and a molecular weight of 384.59 g/mol. Its IUPAC name is 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole.

Molecular Properties

Compound Name2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole
PubChem CID87245498
Molecular FormulaC27H28S
Molecular Weight384.59 g/mol
Exact Mass384.19
IUPAC Name2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=Cc2ccccc2C1C(C)(C)C1=C(C)C=C2C=C3C(C)=C(C)SC3C=C21
InChIInChI=1S/C27H28S/c1-15-11-19-9-7-8-10-21(19)25(15)27(5,6)26-16(2)12-20-13-22-17(3)18(4)28-24(22)14-23(20)26/h7-14,24-25H,1-6H3
InChIKeyDVXVXJHNFATUIN-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole?
The IUPAC name of 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole (CID 87245498) is 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole.
What is the SMILES notation for 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole?
The canonical SMILES for 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole is CC1=Cc2ccccc2C1C(C)(C)C1=C(C)C=C2C=C3C(C)=C(C)SC3C=C21.
What is the InChIKey of 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole?
The InChIKey is DVXVXJHNFATUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28S/c1-15-11-19-9-7-8-10-21(19)25(15)27(5,6)26-16(2)12-20-13-22-17(3)18(4)28-24(22)14-23(20)26/h7-14,24-25H,1-6H3.
What are the key properties of 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole?
2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole has a molecular weight of 384.59 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-7-[2-(2-methyl-1H-inden-1-yl)propan-2-yl]-8aH-cyclopenta[f][1]benzothiole is sourced from PubChem (CID 87245498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).