2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide

C10H13NO2S — CID 12516062

IUPAC2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C10H13NO2S/c1-10(2,3)14(13)11-8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyXWMLSBFNSFWCHG-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.58
Rot. Bonds1

About 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide

2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide (PubChem CID 12516062) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide
PubChem CID12516062
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C10H13NO2S/c1-10(2,3)14(13)11-8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyXWMLSBFNSFWCHG-UHFFFAOYSA-N
XLogP1.58
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide (CID 12516062) is 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide is CC(C)(C)S(=O)N=C1C=CC(=O)C=C1.
What is the InChIKey of 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide?
The InChIKey is XWMLSBFNSFWCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2,3)14(13)11-8-4-6-9(12)7-5-8/h4-7H,1-3H3.
What are the key properties of 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide?
2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide has a molecular weight of 211.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)propane-2-sulfinamide is sourced from PubChem (CID 12516062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).