1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate

C7H11F3O2S — CID 174722104

IUPAC1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
SMILESCC(=O)OC(C)SCCC(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-5(11)12-6(2)13-4-3-7(8,9)10/h6H,3-4H2,1-2H3
InChIKeyIVAPIDRZRRCQFW-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.58
Rot. Bonds4

About 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate

1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate (PubChem CID 174722104) has the molecular formula C7H11F3O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
PubChem CID174722104
Molecular FormulaC7H11F3O2S
Molecular Weight216.22 g/mol
Exact Mass216.04
IUPAC Name1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
SMILESCC(=O)OC(C)SCCC(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-5(11)12-6(2)13-4-3-7(8,9)10/h6H,3-4H2,1-2H3
InChIKeyIVAPIDRZRRCQFW-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.58
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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Related Compounds

1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
CID 119083017
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
1-(5,5-difluoroheptylsulfanyl)propyl acetate
CID 174660181
1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 23044369
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
1-[4-(1-prop-2-enoyloxyethylsulfanyl)butylsulfanyl]ethyl prop-2-enoate
CID 23044367
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 157077768
3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one
CID 149114843

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate?
The IUPAC name of 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate (CID 174722104) is 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate.
What is the SMILES notation for 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate?
The canonical SMILES for 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate is CC(=O)OC(C)SCCC(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate?
The InChIKey is IVAPIDRZRRCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2S/c1-5(11)12-6(2)13-4-3-7(8,9)10/h6H,3-4H2,1-2H3.
What are the key properties of 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate?
1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate has a molecular weight of 216.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate is sourced from PubChem (CID 174722104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).