2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid

C8H11F3O4S — CID 114899432

IUPAC2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCOC(=O)C(C)(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4S/c1-7(5(12)13,6(14)15-2)3-4-16-8(9,10)11/h3-4H2,1-2H3,(H,12,13)
InChIKeyNIWVPIHKELEPSF-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.89
Rot. Bonds5

About 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid

2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid (PubChem CID 114899432) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
PubChem CID114899432
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCOC(=O)C(C)(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4S/c1-7(5(12)13,6(14)15-2)3-4-16-8(9,10)11/h3-4H2,1-2H3,(H,12,13)
InChIKeyNIWVPIHKELEPSF-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Sulfanylmethyl)-2-[(2,2,2-trifluoroacetyl)oxymethyl]butanoic acid
CID 60203844
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
Dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628317
Diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628318
2-Methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628324
2-Ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628325
2-Ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628326
2-Ethoxycarbonyl-3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butanoic acid
CID 116628329
2-(Tert-butylsulfanylmethyl)-2-methoxycarbonylbutanoic acid
CID 117687327
(2R)-2-(tert-butylsulfanylmethyl)-2-methoxycarbonylbutanoic acid
CID 117687392
(2S)-2-(tert-butylsulfanylmethyl)-2-methoxycarbonylbutanoic acid
CID 117687464
2-Methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid
CID 114899510

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid (CID 114899432) is 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid is COC(=O)C(C)(CCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
The InChIKey is NIWVPIHKELEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-7(5(12)13,6(14)15-2)3-4-16-8(9,10)11/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid has a molecular weight of 260.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid is sourced from PubChem (CID 114899432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).