ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

C12H19F5O2S — CID 87341760

IUPACethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H19F5O2S/c1-4-19-10(18)9(8(2)3)20-7-5-6-11(13,14)12(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyONDODQRTNBAACC-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.29
Rot. Bonds8

About ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (PubChem CID 87341760) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
PubChem CID87341760
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Nameethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H19F5O2S/c1-4-19-10(18)9(8(2)3)20-7-5-6-11(13,14)12(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyONDODQRTNBAACC-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (CID 87341760) is ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is CCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The InChIKey is ONDODQRTNBAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-4-19-10(18)9(8(2)3)20-7-5-6-11(13,14)12(15,16)17/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate has a molecular weight of 322.34 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87341760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).