3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene

C23H16F6S2 — CID 87325981

IUPAC3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1C1(F)C(F)C(F)C(F)(F)C1(F)c1c(C)sc2ccccc12
InChIInChI=1S/C23H16F6S2/c1-11-17(13-7-3-5-9-15(13)30-11)21(26)19(24)20(25)23(28,29)22(21,27)18-12(2)31-16-10-6-4-8-14(16)18/h3-10,19-20H,1-2H3
InChIKeyCGZBNVMHMGZISH-UHFFFAOYSA-N
MW470.50 g/mol
LogP8.09
Rot. Bonds2

About 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene

3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene (PubChem CID 87325981) has the molecular formula C23H16F6S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene
PubChem CID87325981
Molecular FormulaC23H16F6S2
Molecular Weight470.50 g/mol
Exact Mass470.06
IUPAC Name3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1C1(F)C(F)C(F)C(F)(F)C1(F)c1c(C)sc2ccccc12
InChIInChI=1S/C23H16F6S2/c1-11-17(13-7-3-5-9-15(13)30-11)21(26)19(24)20(25)23(28,29)22(21,27)18-12(2)31-16-10-6-4-8-14(16)18/h3-10,19-20H,1-2H3
InChIKeyCGZBNVMHMGZISH-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene with MolForge

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Related Compounds

ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
[1-(2-methyl-1-benzothiophen-3-yl)cyclopropyl]methanamine
CID 116987517
bis(dibenzothiophene);ethane
CID 143921746
3-(3-bromopropyl)-2-methyl-1-benzothiophene
CID 119084208
methyl 1-(2-methyl-1-benzothiophen-3-yl)cyclopropane-1-carboxylate
CID 116987525
3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene
CID 163605284
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
2-methyl-3-(trifluoromethoxy)-1-benzothiophene
CID 123854985
3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
CID 88934784
cyclohexyl-(2-methyl-1-benzothiophen-3-yl)methanol
CID 66777138
4-(2-methyl-1-benzothiophen-3-yl)cyclohexan-1-amine
CID 116987473
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467

Frequently Asked Questions

What is the IUPAC name of 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene (CID 87325981) is 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene is Cc1sc2ccccc2c1C1(F)C(F)C(F)C(F)(F)C1(F)c1c(C)sc2ccccc12.
What is the InChIKey of 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene?
The InChIKey is CGZBNVMHMGZISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6S2/c1-11-17(13-7-3-5-9-15(13)30-11)21(26)19(24)20(25)23(28,29)22(21,27)18-12(2)31-16-10-6-4-8-14(16)18/h3-10,19-20H,1-2H3.
What are the key properties of 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene?
3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene has a molecular weight of 470.50 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,2,3,4,5-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 87325981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).