6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide

C12H13NO3S — CID 71272202

IUPAC6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC=CC(C(N)=O)C1(C)C1C(=O)SC1=O
InChIInChI=1S/C12H13NO3S/c1-6-4-3-5-7(9(13)14)12(6,2)8-10(15)17-11(8)16/h3-5,7-8H,1-2H3,(H2,13,14)
InChIKeyVKMRSRSIACZTRE-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.03
Rot. Bonds2

About 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide

6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 71272202) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide
PubChem CID71272202
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC=CC(C(N)=O)C1(C)C1C(=O)SC1=O
InChIInChI=1S/C12H13NO3S/c1-6-4-3-5-7(9(13)14)12(6,2)8-10(15)17-11(8)16/h3-5,7-8H,1-2H3,(H2,13,14)
InChIKeyVKMRSRSIACZTRE-UHFFFAOYSA-N
XLogP1.03
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 140993725
CID 140993725

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide (CID 71272202) is 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide is CC1=CC=CC(C(N)=O)C1(C)C1C(=O)SC1=O.
What is the InChIKey of 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is VKMRSRSIACZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-6-4-3-5-7(9(13)14)12(6,2)8-10(15)17-11(8)16/h3-5,7-8H,1-2H3,(H2,13,14).
What are the key properties of 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 251.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxothietan-3-yl)-5,6-dimethylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71272202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).