ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

C12H22F2O2S — CID 87340430

IUPACethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C12H22F2O2S/c1-5-16-11(15)10(9(2)3)17-8-6-7-12(4,13)14/h9-10H,5-8H2,1-4H3
InChIKeyYBANAMSGPLGGNZ-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.74
Rot. Bonds8

About ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87340430) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87340430
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Nameethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C12H22F2O2S/c1-5-16-11(15)10(9(2)3)17-8-6-7-12(4,13)14/h9-10H,5-8H2,1-4H3
InChIKeyYBANAMSGPLGGNZ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (CID 87340430) is ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is CCOC(=O)C(SCCCC(C)(F)F)C(C)C.
What is the InChIKey of ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is YBANAMSGPLGGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-5-16-11(15)10(9(2)3)17-8-6-7-12(4,13)14/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 268.37 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).