5-(trifluoromethylsulfanyl)pentyl acetate

C8H13F3O2S — CID 118612419

IUPAC5-(trifluoromethylsulfanyl)pentyl acetate
SMILESCC(=O)OCCCCCSC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-7(12)13-5-3-2-4-6-14-8(9,10)11/h2-6H2,1H3
InChIKeyORCVCOOOWQURQL-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.97
Rot. Bonds6

About 5-(trifluoromethylsulfanyl)pentyl acetate

5-(trifluoromethylsulfanyl)pentyl acetate (PubChem CID 118612419) has the molecular formula C8H13F3O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanyl)pentyl acetate.

Molecular Properties

Compound Name5-(trifluoromethylsulfanyl)pentyl acetate
PubChem CID118612419
Molecular FormulaC8H13F3O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name5-(trifluoromethylsulfanyl)pentyl acetate
SMILESCC(=O)OCCCCCSC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-7(12)13-5-3-2-4-6-14-8(9,10)11/h2-6H2,1H3
InChIKeyORCVCOOOWQURQL-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfanyl)pentyl acetate?
The IUPAC name of 5-(trifluoromethylsulfanyl)pentyl acetate (CID 118612419) is 5-(trifluoromethylsulfanyl)pentyl acetate.
What is the SMILES notation for 5-(trifluoromethylsulfanyl)pentyl acetate?
The canonical SMILES for 5-(trifluoromethylsulfanyl)pentyl acetate is CC(=O)OCCCCCSC(F)(F)F.
What is the InChIKey of 5-(trifluoromethylsulfanyl)pentyl acetate?
The InChIKey is ORCVCOOOWQURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S/c1-7(12)13-5-3-2-4-6-14-8(9,10)11/h2-6H2,1H3.
What are the key properties of 5-(trifluoromethylsulfanyl)pentyl acetate?
5-(trifluoromethylsulfanyl)pentyl acetate has a molecular weight of 230.25 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanyl)pentyl acetate is sourced from PubChem (CID 118612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).