3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid

C10H16F3NO3S — CID 114188196

IUPAC3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)6(8(16)17)7(15)14-4-5-18-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRPPBVPGNFMOMJM-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.10
Rot. Bonds5

About 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid

3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid (PubChem CID 114188196) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid
PubChem CID114188196
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)6(8(16)17)7(15)14-4-5-18-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRPPBVPGNFMOMJM-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid (CID 114188196) is 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid?
The InChIKey is RPPBVPGNFMOMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-9(2,3)6(8(16)17)7(15)14-4-5-18-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid?
3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid has a molecular weight of 287.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid is sourced from PubChem (CID 114188196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).