5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H19NO4S — CID 70382287

IUPAC5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)NC2CCSC2=O)C(C(=O)O)C1
InChIInChI=1S/C13H19NO4S/c1-7-2-3-8(9(6-7)12(16)17)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCJYKVDJUGRTYOW-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.27
Rot. Bonds3

About 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 70382287) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID70382287
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)NC2CCSC2=O)C(C(=O)O)C1
InChIInChI=1S/C13H19NO4S/c1-7-2-3-8(9(6-7)12(16)17)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCJYKVDJUGRTYOW-UHFFFAOYSA-N
XLogP1.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 70382287) is 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC1CCC(C(=O)NC2CCSC2=O)C(C(=O)O)C1.
What is the InChIKey of 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CJYKVDJUGRTYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-7-2-3-8(9(6-7)12(16)17)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70382287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).