2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C10H14F3NO3S — CID 106426723

IUPAC2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-9(2)5(6(9)8(16)17)7(15)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFYUHVNBKRUTIOH-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.71
Rot. Bonds5

About 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 106426723) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID106426723
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-9(2)5(6(9)8(16)17)7(15)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFYUHVNBKRUTIOH-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 106426723) is 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FYUHVNBKRUTIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-9(2)5(6(9)8(16)17)7(15)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106426723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).