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

C9H15F3O2S — CID 116616869

IUPAC2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
SMILESCCCC(C)(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2S/c1-3-4-8(2,7(13)14)5-6-15-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyWPFWDWOUCVMQLP-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.52
Rot. Bonds6

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

2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid (PubChem CID 116616869) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
PubChem CID116616869
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
SMILESCCCC(C)(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2S/c1-3-4-8(2,7(13)14)5-6-15-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyWPFWDWOUCVMQLP-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-hydroxy-2-methyl-2-propylhexanoic acid
CID 79426423
2-butyl-2-methylhexanoic acid
CID 15930803
2-methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
2,2,4-trimethyl-4-propylpentanedioic acid
CID 19091003
4-hydroxy-2-methyl-2-propylhexanoic acid
CID 79425025
2-ethyl-2-methylpentanamide
CID 22376566
4-ethyl-4-hydroxy-2-methyl-2-propylhexanoic acid
CID 114495188
2-(methoxymethyl)-2-methylpentanoic acid
CID 23056513
2-methyl-2-propylnonanedioic acid
CID 160508376
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methyltetradecanoic acid
CID 611890
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid (CID 116616869) is 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid is CCCC(C)(CCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The InChIKey is WPFWDWOUCVMQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-3-4-8(2,7(13)14)5-6-15-9(10,11)12/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid has a molecular weight of 244.28 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid is sourced from PubChem (CID 116616869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).