2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid

C11H17F3O4S — CID 116628328

IUPAC2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
SMILESCCCC(CCSC(F)(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H17F3O4S/c1-3-5-10(8(15)16,9(17)18-4-2)6-7-19-11(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyVZEAWVLZBBECHM-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.06
Rot. Bonds8

About 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid

2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid (PubChem CID 116628328) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
PubChem CID116628328
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Name2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
SMILESCCCC(CCSC(F)(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H17F3O4S/c1-3-5-10(8(15)16,9(17)18-4-2)6-7-19-11(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyVZEAWVLZBBECHM-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
CID 168744821
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(2,2-Difluoroethyl)-2-ethoxycarbonylpentanoic acid
CID 103974069
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
Diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628320
Diethyl 2-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628321
Diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628322
2-Ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628326
2-Ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628327
2-Ethoxycarbonyl-3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butanoic acid
CID 116628329
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonylhexanoic acid
CID 117687312
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 117687315

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid (CID 116628328) is 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid is CCCC(CCSC(F)(F)F)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The InChIKey is VZEAWVLZBBECHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4S/c1-3-5-10(8(15)16,9(17)18-4-2)6-7-19-11(12,13)14/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid has a molecular weight of 302.31 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid is sourced from PubChem (CID 116628328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).