1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione

C14H17NO4S — CID 69336521

IUPAC1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione
SMILESCc1nc(S(C)(=O)=O)ccc1C(=O)C(C)C(=O)C1CC1
InChIInChI=1S/C14H17NO4S/c1-8(13(16)10-4-5-10)14(17)11-6-7-12(15-9(11)2)20(3,18)19/h6-8,10H,4-5H2,1-3H3
InChIKeySANNRPLOBFMTEA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.59
Rot. Bonds5

About 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione

1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione (PubChem CID 69336521) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione
PubChem CID69336521
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione
SMILESCc1nc(S(C)(=O)=O)ccc1C(=O)C(C)C(=O)C1CC1
InChIInChI=1S/C14H17NO4S/c1-8(13(16)10-4-5-10)14(17)11-6-7-12(15-9(11)2)20(3,18)19/h6-8,10H,4-5H2,1-3H3
InChIKeySANNRPLOBFMTEA-UHFFFAOYSA-N
XLogP1.59
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione (CID 69336521) is 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione is Cc1nc(S(C)(=O)=O)ccc1C(=O)C(C)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione?
The InChIKey is SANNRPLOBFMTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-8(13(16)10-4-5-10)14(17)11-6-7-12(15-9(11)2)20(3,18)19/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione?
1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione has a molecular weight of 295.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methyl-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 69336521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).