1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

C10H15NO3S — CID 62096737

IUPAC1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C10H15NO3S/c1-11(7-2-5-15-6-7)8(12)10(3-4-10)9(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyMMOZBHSRYZBZDU-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.82
Rot. Bonds3

About 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096737) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096737
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C10H15NO3S/c1-11(7-2-5-15-6-7)8(12)10(3-4-10)9(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyMMOZBHSRYZBZDU-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62096737) is 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)C1(C(=O)O)CC1)C1CCSC1.
What is the InChIKey of 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MMOZBHSRYZBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-11(7-2-5-15-6-7)8(12)10(3-4-10)9(13)14/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).