2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H11F2NO3S — CID 60791877

IUPAC2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H11F2NO3S/c13-12(14)19-9-4-2-1-3-8(9)15-10(16)6-5-7(6)11(17)18/h1-4,6-7,12H,5H2,(H,15,16)(H,17,18)
InChIKeyFTGVJOSLHSIUGG-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.66
Rot. Bonds5

About 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60791877) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60791877
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H11F2NO3S/c13-12(14)19-9-4-2-1-3-8(9)15-10(16)6-5-7(6)11(17)18/h1-4,6-7,12H,5H2,(H,15,16)(H,17,18)
InChIKeyFTGVJOSLHSIUGG-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60791877) is 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FTGVJOSLHSIUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-12(14)19-9-4-2-1-3-8(9)15-10(16)6-5-7(6)11(17)18/h1-4,6-7,12H,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60791877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).