2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H10F3NO3S — CID 60942063

IUPAC2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)20-7-3-1-6(2-4-7)16-10(17)8-5-9(8)11(18)19/h1-4,8-9H,5H2,(H,16,17)(H,18,19)
InChIKeyYMGRESYSDWTCEA-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.96
Rot. Bonds4

About 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60942063) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60942063
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)20-7-3-1-6(2-4-7)16-10(17)8-5-9(8)11(18)19/h1-4,8-9H,5H2,(H,16,17)(H,18,19)
InChIKeyYMGRESYSDWTCEA-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60942063) is 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YMGRESYSDWTCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c13-12(14,15)20-7-3-1-6(2-4-7)16-10(17)8-5-9(8)11(18)19/h1-4,8-9H,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60942063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).