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

C11H20F2O2S — CID 87341904

IUPACmethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C11H20F2O2S/c1-8(2)9(10(14)15-4)16-7-5-6-11(3,12)13/h8-9H,5-7H2,1-4H3
InChIKeyJZQBDCWQWVISPK-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.35
Rot. Bonds7

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

methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87341904) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87341904
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C11H20F2O2S/c1-8(2)9(10(14)15-4)16-7-5-6-11(3,12)13/h8-9H,5-7H2,1-4H3
InChIKeyJZQBDCWQWVISPK-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.35
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 methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (CID 87341904) is methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is COC(=O)C(SCCCC(C)(F)F)C(C)C.
What is the InChIKey of methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is JZQBDCWQWVISPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-8(2)9(10(14)15-4)16-7-5-6-11(3,12)13/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 254.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).