methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate

C11H19F3O2S — CID 87340505

IUPACmethyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C11H19F3O2S/c1-3-6-9(10(15)16-2)17-8-5-4-7-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyNZGCUYQFXUOPEO-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.79
Rot. Bonds8

About methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate

methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87340505) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87340505
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Namemethyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C11H19F3O2S/c1-3-6-9(10(15)16-2)17-8-5-4-7-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyNZGCUYQFXUOPEO-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.79
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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Related Compounds

Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Diethyl 3-trifluoromethyl-2-thiahexane-1,6-dioate
CID 129877416
methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11195574
Qricucshjdxjpv-uhfffaoysa-
CID 21600539
Ethyl 6-(difluoromethylsulfanyl)hexanoate
CID 162538865
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57425792
Methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 59378452
Methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
CID 59378461
Methyl 2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
CID 59378487
Methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
CID 87203282
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87340505) is methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate is CCCC(SCCCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is NZGCUYQFXUOPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-3-6-9(10(15)16-2)17-8-5-4-7-11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate has a molecular weight of 272.33 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).