2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H15NO3S — CID 115165374

IUPAC2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCSc1ccc(N(C)C(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C13H15NO3S/c1-14(8-3-5-9(18-2)6-4-8)12(15)10-7-11(10)13(16)17/h3-6,10-11H,7H2,1-2H3,(H,16,17)
InChIKeySKJCFJWKILUABH-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.09
Rot. Bonds4

About 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115165374) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115165374
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCSc1ccc(N(C)C(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C13H15NO3S/c1-14(8-3-5-9(18-2)6-4-8)12(15)10-7-11(10)13(16)17/h3-6,10-11H,7H2,1-2H3,(H,16,17)
InChIKeySKJCFJWKILUABH-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 115165374) is 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is CSc1ccc(N(C)C(=O)C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SKJCFJWKILUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-14(8-3-5-9(18-2)6-4-8)12(15)10-7-11(10)13(16)17/h3-6,10-11H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115165374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).