tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate

C10H15F5O2S — CID 123830469

IUPACtert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2S/c1-8(2,3)17-7(16)6-18-5-4-9(11,12)10(13,14)15/h4-6H2,1-3H3
InChIKeyZLSCHYOFCBWCRP-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate

tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate (PubChem CID 123830469) has the molecular formula C10H15F5O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
PubChem CID123830469
Molecular FormulaC10H15F5O2S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Nametert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2S/c1-8(2,3)17-7(16)6-18-5-4-9(11,12)10(13,14)15/h4-6H2,1-3H3
InChIKeyZLSCHYOFCBWCRP-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide
CID 116687725
2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
CID 54500070
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 157077768
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
CID 116687313
tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate
CID 116688029
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
CID 116687437
tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
CID 116687390
2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 123308877
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate (CID 123830469) is tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate is CC(C)(C)OC(=O)CSCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
The InChIKey is ZLSCHYOFCBWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2S/c1-8(2,3)17-7(16)6-18-5-4-9(11,12)10(13,14)15/h4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate has a molecular weight of 294.29 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate is sourced from PubChem (CID 123830469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).