cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate

C8H7F3O2S — CID 101020005

IUPACcyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCSC1C=CC=C1)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(12)13-5-14-6-3-1-2-4-6/h1-4,6H,5H2
InChIKeyIBKWQFFERUAXNM-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.28
Rot. Bonds3

About cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate

cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate (PubChem CID 101020005) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate
PubChem CID101020005
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Namecyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCSC1C=CC=C1)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(12)13-5-14-6-3-1-2-4-6/h1-4,6H,5H2
InChIKeyIBKWQFFERUAXNM-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate (CID 101020005) is cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate is O=C(OCSC1C=CC=C1)C(F)(F)F.
What is the InChIKey of cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate?
The InChIKey is IBKWQFFERUAXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c9-8(10,11)7(12)13-5-14-6-3-1-2-4-6/h1-4,6H,5H2.
What are the key properties of cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate?
cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate has a molecular weight of 224.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-ylsulfanylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 101020005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).