2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid

C9H15NO3S — CID 63980805

IUPAC2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCCNC(=O)C1CC1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-14-4-2-3-10-8(11)6-5-7(6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyDEFBEENNLKYBHL-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.58
Rot. Bonds6

About 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid

2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 63980805) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID63980805
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCCNC(=O)C1CC1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-14-4-2-3-10-8(11)6-5-7(6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyDEFBEENNLKYBHL-UHFFFAOYSA-N
XLogP0.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid (CID 63980805) is 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid is CSCCCNC(=O)C1CC1C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is DEFBEENNLKYBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-14-4-2-3-10-8(11)6-5-7(6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid?
2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 63980805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).