S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate

C29H20F6OS3 — CID 162540260

IUPACS-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate
SMILESCC(=O)Sc1cccc(-c2cc(C)c(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)s2)c1
InChIInChI=1S/C29H20F6OS3/c1-15-12-22(19-10-7-11-20(13-19)38-17(3)36)39-26(15)25-24(27(30,31)29(34,35)28(25,32)33)21-14-23(37-16(21)2)18-8-5-4-6-9-18/h4-14H,1-3H3
InChIKeyQFUCRTRJJSOPQX-UHFFFAOYSA-N
MW594.67 g/mol
LogP10.23
Rot. Bonds5

About S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate

S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate (PubChem CID 162540260) has the molecular formula C29H20F6OS3 and a molecular weight of 594.67 g/mol. Its IUPAC name is S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate
PubChem CID162540260
Molecular FormulaC29H20F6OS3
Molecular Weight594.67 g/mol
Exact Mass594.06
IUPAC NameS-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate
SMILESCC(=O)Sc1cccc(-c2cc(C)c(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)s2)c1
InChIInChI=1S/C29H20F6OS3/c1-15-12-22(19-10-7-11-20(13-19)38-17(3)36)39-26(15)25-24(27(30,31)29(34,35)28(25,32)33)21-14-23(37-16(21)2)18-8-5-4-6-9-18/h4-14H,1-3H3
InChIKeyQFUCRTRJJSOPQX-UHFFFAOYSA-N
XLogP10.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate?
The IUPAC name of S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate (CID 162540260) is S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate.
What is the SMILES notation for S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate?
The canonical SMILES for S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate is CC(=O)Sc1cccc(-c2cc(C)c(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)s2)c1.
What is the InChIKey of S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate?
The InChIKey is QFUCRTRJJSOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6OS3/c1-15-12-22(19-10-7-11-20(13-19)38-17(3)36)39-26(15)25-24(27(30,31)29(34,35)28(25,32)33)21-14-23(37-16(21)2)18-8-5-4-6-9-18/h4-14H,1-3H3.
What are the key properties of S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate?
S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate has a molecular weight of 594.67 g/mol, XLogP of 10.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophen-2-yl]phenyl] ethanethioate is sourced from PubChem (CID 162540260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).