2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid

C14H19NO2S — CID 117042598

IUPAC2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1ccc(N(C)C2CC2C(=O)O)cc1
InChIInChI=1S/C14H19NO2S/c1-9(2)18-11-6-4-10(5-7-11)15(3)13-8-12(13)14(16)17/h4-7,9,12-13H,8H2,1-3H3,(H,16,17)
InChIKeyLLSJNKRAKIVODA-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.10
Rot. Bonds5

About 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid

2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid (PubChem CID 117042598) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid
PubChem CID117042598
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1ccc(N(C)C2CC2C(=O)O)cc1
InChIInChI=1S/C14H19NO2S/c1-9(2)18-11-6-4-10(5-7-11)15(3)13-8-12(13)14(16)17/h4-7,9,12-13H,8H2,1-3H3,(H,16,17)
InChIKeyLLSJNKRAKIVODA-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid (CID 117042598) is 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid is CC(C)Sc1ccc(N(C)C2CC2C(=O)O)cc1.
What is the InChIKey of 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid?
The InChIKey is LLSJNKRAKIVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9(2)18-11-6-4-10(5-7-11)15(3)13-8-12(13)14(16)17/h4-7,9,12-13H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid?
2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-propan-2-ylsulfanylanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).