3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene

C27H26F6S4 — CID 101467302

IUPAC3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene
SMILESCCCCCc1sc(C2SCCS2)cc1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H26F6S4/c1-3-5-6-10-19-16(14-20(37-19)24-34-12-13-35-24)22-23(26(30,31)27(32,33)25(22,28)29)21-15-9-7-8-11-18(15)36-17(21)4-2/h7-9,11,14,24H,3-6,10,12-13H2,1-2H3
InChIKeyFEPFGSXXNKSTQI-UHFFFAOYSA-N
MW592.76 g/mol
LogP10.57
Rot. Bonds8

About 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene

3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene (PubChem CID 101467302) has the molecular formula C27H26F6S4 and a molecular weight of 592.76 g/mol. Its IUPAC name is 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene.

Molecular Properties

Compound Name3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene
PubChem CID101467302
Molecular FormulaC27H26F6S4
Molecular Weight592.76 g/mol
Exact Mass592.08
IUPAC Name3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene
SMILESCCCCCc1sc(C2SCCS2)cc1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H26F6S4/c1-3-5-6-10-19-16(14-20(37-19)24-34-12-13-35-24)22-23(26(30,31)27(32,33)25(22,28)29)21-15-9-7-8-11-18(15)36-17(21)4-2/h7-9,11,14,24H,3-6,10,12-13H2,1-2H3
InChIKeyFEPFGSXXNKSTQI-UHFFFAOYSA-N
XLogP10.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene with MolForge

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Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
CID 101397460
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391
anthracene;dibenzothiophene;nonadecane
CID 87963246
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
CID 101389196
2-hexylthiochromen-4-one
CID 102347360
2-butyl-1-benzothiophene-3-sulfonamide
CID 18331900
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
CID 102354489
bis(dibenzothiophene);ethane
CID 143921746
2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran
CID 102089406
3-methoxy-2,4-dipentyl-1-benzothiophene
CID 175290720
1-decylthioxanthen-9-one
CID 69239065

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene?
The IUPAC name of 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene (CID 101467302) is 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene.
What is the SMILES notation for 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene?
The canonical SMILES for 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene is CCCCCc1sc(C2SCCS2)cc1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene?
The InChIKey is FEPFGSXXNKSTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6S4/c1-3-5-6-10-19-16(14-20(37-19)24-34-12-13-35-24)22-23(26(30,31)27(32,33)25(22,28)29)21-15-9-7-8-11-18(15)36-17(21)4-2/h7-9,11,14,24H,3-6,10,12-13H2,1-2H3.
What are the key properties of 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene?
3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene has a molecular weight of 592.76 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene is sourced from PubChem (CID 101467302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).