propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate

C10H16F4O2S — CID 123235290

IUPACpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate
SMILESCCCOC(=O)CSCCCC(F)(F)C(F)F
InChIInChI=1S/C10H16F4O2S/c1-2-5-16-8(15)7-17-6-3-4-10(13,14)9(11)12/h9H,2-7H2,1H3
InChIKeyMRPZGLMCXGRFHZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.35
Rot. Bonds9

About propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate

propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate (PubChem CID 123235290) has the molecular formula C10H16F4O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate.

Molecular Properties

Compound Namepropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate
PubChem CID123235290
Molecular FormulaC10H16F4O2S
Molecular Weight276.29 g/mol
Exact Mass276.08
IUPAC Namepropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate
SMILESCCCOC(=O)CSCCCC(F)(F)C(F)F
InChIInChI=1S/C10H16F4O2S/c1-2-5-16-8(15)7-17-6-3-4-10(13,14)9(11)12/h9H,2-7H2,1H3
InChIKeyMRPZGLMCXGRFHZ-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.35
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'}

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Related Compounds

propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
propyl 2-(2-methylpropylsulfanyl)acetate
CID 20664968
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87341659
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate
CID 177431576
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate?
The IUPAC name of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate (CID 123235290) is propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate.
What is the SMILES notation for propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate?
The canonical SMILES for propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate is CCCOC(=O)CSCCCC(F)(F)C(F)F.
What is the InChIKey of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate?
The InChIKey is MRPZGLMCXGRFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F4O2S/c1-2-5-16-8(15)7-17-6-3-4-10(13,14)9(11)12/h9H,2-7H2,1H3.
What are the key properties of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate?
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate has a molecular weight of 276.29 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate is sourced from PubChem (CID 123235290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).