2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid

C14H17NO3S — CID 119186686

IUPAC2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(CNC(=O)C1CC1C(=O)O)Sc1ccccc1
InChIInChI=1S/C14H17NO3S/c1-9(19-10-5-3-2-4-6-10)8-15-13(16)11-7-12(11)14(17)18/h2-6,9,11-12H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMCOJDQQMOVNGJF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.00
Rot. Bonds6

About 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid

2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 119186686) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID119186686
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(CNC(=O)C1CC1C(=O)O)Sc1ccccc1
InChIInChI=1S/C14H17NO3S/c1-9(19-10-5-3-2-4-6-10)8-15-13(16)11-7-12(11)14(17)18/h2-6,9,11-12H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMCOJDQQMOVNGJF-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid (CID 119186686) is 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid is CC(CNC(=O)C1CC1C(=O)O)Sc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is MCOJDQQMOVNGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(19-10-5-3-2-4-6-10)8-15-13(16)11-7-12(11)14(17)18/h2-6,9,11-12H,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119186686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).