6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H15NO5S — CID 60662818

IUPAC6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,5-6,8-10H,3-4,7H2,(H,13,14)(H,15,16)
InChIKeyIXJIIBMVNDXMJU-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.08
Rot. Bonds3

About 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60662818) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60662818
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,5-6,8-10H,3-4,7H2,(H,13,14)(H,15,16)
InChIKeyIXJIIBMVNDXMJU-UHFFFAOYSA-N
XLogP0.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.08
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-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60662818) is 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IXJIIBMVNDXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,5-6,8-10H,3-4,7H2,(H,13,14)(H,15,16).
What are the key properties of 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60662818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).