3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene

C24H16F6S — CID 101389196

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
SMILESCC1=C(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)c2ccccc2C1
InChIInChI=1S/C24H16F6S/c1-12-11-14-7-3-4-8-15(14)18(12)20-21(23(27,28)24(29,30)22(20,25)26)19-13(2)31-17-10-6-5-9-16(17)19/h3-10H,11H2,1-2H3
InChIKeyOBCWMMXSRPEPSH-UHFFFAOYSA-N
MW450.45 g/mol
LogP7.91
Rot. Bonds2

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene (PubChem CID 101389196) has the molecular formula C24H16F6S and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
PubChem CID101389196
Molecular FormulaC24H16F6S
Molecular Weight450.45 g/mol
Exact Mass450.09
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
SMILESCC1=C(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)c2ccccc2C1
InChIInChI=1S/C24H16F6S/c1-12-11-14-7-3-4-8-15(14)18(12)20-21(23(27,28)24(29,30)22(20,25)26)19-13(2)31-17-10-6-5-9-16(17)19/h3-10H,11H2,1-2H3
InChIKeyOBCWMMXSRPEPSH-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
CID 102221499
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
CID 71652754
[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
CID 101445337
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
2,3-dimethyl-1H-indene;ethane
CID 54108652
2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclohexen-1-yl]-1-benzothiophene
CID 11143270
4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile
CID 159567518
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
CID 139643265
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene
CID 102469030
3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
CID 101397460
2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 11144430

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene (CID 101389196) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene is CC1=C(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)c2ccccc2C1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene?
The InChIKey is OBCWMMXSRPEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6S/c1-12-11-14-7-3-4-8-15(14)18(12)20-21(23(27,28)24(29,30)22(20,25)26)19-13(2)31-17-10-6-5-9-16(17)19/h3-10H,11H2,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene has a molecular weight of 450.45 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 101389196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).