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

C23H14F6S2 — CID 22936136

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene
SMILESCc1c(C2=C(c3sc4ccccc4c3C)C(F)(F)C(F)(F)C2(F)F)sc2ccccc12
InChIInChI=1S/C23H14F6S2/c1-11-13-7-3-5-9-15(13)30-19(11)17-18(22(26,27)23(28,29)21(17,24)25)20-12(2)14-8-4-6-10-16(14)31-20/h3-10H,1-2H3
InChIKeyNVFTXNKDWPIPGK-UHFFFAOYSA-N
MW468.49 g/mol
LogP8.56
Rot. Bonds2

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

2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene (PubChem CID 22936136) has the molecular formula C23H14F6S2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene
PubChem CID22936136
Molecular FormulaC23H14F6S2
Molecular Weight468.49 g/mol
Exact Mass468.04
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene
SMILESCc1c(C2=C(c3sc4ccccc4c3C)C(F)(F)C(F)(F)C2(F)F)sc2ccccc12
InChIInChI=1S/C23H14F6S2/c1-11-13-7-3-5-9-15(13)30-19(11)17-18(22(26,27)23(28,29)21(17,24)25)20-12(2)14-8-4-6-10-16(14)31-20/h3-10H,1-2H3
InChIKeyNVFTXNKDWPIPGK-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene (CID 22936136) is 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene is Cc1c(C2=C(c3sc4ccccc4c3C)C(F)(F)C(F)(F)C2(F)F)sc2ccccc12.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene?
The InChIKey is NVFTXNKDWPIPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6S2/c1-11-13-7-3-5-9-15(13)30-19(11)17-18(22(26,27)23(28,29)21(17,24)25)20-12(2)14-8-4-6-10-16(14)31-20/h3-10H,1-2H3.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene?
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene has a molecular weight of 468.49 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 22936136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).