2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate

C11H19F3O2S — CID 174721857

IUPAC2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-10(15)16-7-9-17-8-5-3-2-4-6-11(12,13)14/h2-9H2,1H3
InChIKeyHHZHUYILLNXMMQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.80
Rot. Bonds9

About 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate

2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate (PubChem CID 174721857) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
PubChem CID174721857
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-10(15)16-7-9-17-8-5-3-2-4-6-11(12,13)14/h2-9H2,1H3
InChIKeyHHZHUYILLNXMMQ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.80
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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Related Compounds

2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924
(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
CID 142012408
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
CID 165003519
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
CID 174721881
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335602
2-iodopentyl acetate;6,6,6-trifluorohexyl acetate
CID 87708077

Frequently Asked Questions

What is the IUPAC name of 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate?
The IUPAC name of 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate (CID 174721857) is 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate.
What is the SMILES notation for 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate?
The canonical SMILES for 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate is CC(=O)OCCSCCCCCCC(F)(F)F.
What is the InChIKey of 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate?
The InChIKey is HHZHUYILLNXMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-10(15)16-7-9-17-8-5-3-2-4-6-11(12,13)14/h2-9H2,1H3.
What are the key properties of 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate?
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate has a molecular weight of 272.33 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate is sourced from PubChem (CID 174721857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).