butyl 2-(4,4-difluoropentylsulfanyl)pentanoate

C14H26F2O2S — CID 87339798

IUPACbutyl 2-(4,4-difluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCC(C)(F)F
InChIInChI=1S/C14H26F2O2S/c1-4-6-10-18-13(17)12(8-5-2)19-11-7-9-14(3,15)16/h12H,4-11H2,1-3H3
InChIKeyYUEVMYSWJRIHMH-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds11

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

butyl 2-(4,4-difluoropentylsulfanyl)pentanoate (PubChem CID 87339798) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is butyl 2-(4,4-difluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(4,4-difluoropentylsulfanyl)pentanoate
PubChem CID87339798
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namebutyl 2-(4,4-difluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCC(C)(F)F
InChIInChI=1S/C14H26F2O2S/c1-4-6-10-18-13(17)12(8-5-2)19-11-7-9-14(3,15)16/h12H,4-11H2,1-3H3
InChIKeyYUEVMYSWJRIHMH-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
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 butyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(4,4-difluoropentylsulfanyl)pentanoate (CID 87339798) is butyl 2-(4,4-difluoropentylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(4,4-difluoropentylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCC(C)(F)F.
What is the InChIKey of butyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
The InChIKey is YUEVMYSWJRIHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-4-6-10-18-13(17)12(8-5-2)19-11-7-9-14(3,15)16/h12H,4-11H2,1-3H3.
What are the key properties of butyl 2-(4,4-difluoropentylsulfanyl)pentanoate?
butyl 2-(4,4-difluoropentylsulfanyl)pentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4-difluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87339798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).