6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO5S — CID 64630826

IUPAC6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(CS(C)(=O)=O)NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO5S/c1-8(7-19(2,17)18)13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVVIJBLMGFZLCMT-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.20
Rot. Bonds5

About 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 64630826) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID64630826
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(CS(C)(=O)=O)NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO5S/c1-8(7-19(2,17)18)13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVVIJBLMGFZLCMT-UHFFFAOYSA-N
XLogP0.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 64630826) is 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(CS(C)(=O)=O)NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VVIJBLMGFZLCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-8(7-19(2,17)18)13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 64630826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).