methyl 2-(4,4-difluoropentylsulfanyl)pentanoate

C11H20F2O2S — CID 87342685

IUPACmethyl 2-(4,4-difluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCC(C)(F)F)C(=O)OC
InChIInChI=1S/C11H20F2O2S/c1-4-6-9(10(14)15-3)16-8-5-7-11(2,12)13/h9H,4-8H2,1-3H3
InChIKeyUBLPZSKTYYDGDO-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.50
Rot. Bonds8

About methyl 2-(4,4-difluoropentylsulfanyl)pentanoate

methyl 2-(4,4-difluoropentylsulfanyl)pentanoate (PubChem CID 87342685) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 2-(4,4-difluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluoropentylsulfanyl)pentanoate
PubChem CID87342685
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-(4,4-difluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCC(C)(F)F)C(=O)OC
InChIInChI=1S/C11H20F2O2S/c1-4-6-9(10(14)15-3)16-8-5-7-11(2,12)13/h9H,4-8H2,1-3H3
InChIKeyUBLPZSKTYYDGDO-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.50
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)pentanoate?
The IUPAC name of methyl 2-(4,4-difluoropentylsulfanyl)pentanoate (CID 87342685) is methyl 2-(4,4-difluoropentylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-(4,4-difluoropentylsulfanyl)pentanoate is CCCC(SCCCC(C)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
The InChIKey is UBLPZSKTYYDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-4-6-9(10(14)15-3)16-8-5-7-11(2,12)13/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
methyl 2-(4,4-difluoropentylsulfanyl)pentanoate has a molecular weight of 254.34 g/mol, XLogP of 3.50, 8 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)pentanoate is sourced from PubChem (CID 87342685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).