6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione

C12H17NO2S — CID 58474334

IUPAC6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
SMILESCC(C)(C)CC(=O)CC(=O)Cc1nccs1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)8-10(15)6-9(14)7-11-13-4-5-16-11/h4-5H,6-8H2,1-3H3
InChIKeyZZCOFWYADRZBMU-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.65
Rot. Bonds5

About 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione

6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione (PubChem CID 58474334) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
PubChem CID58474334
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
SMILESCC(C)(C)CC(=O)CC(=O)Cc1nccs1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)8-10(15)6-9(14)7-11-13-4-5-16-11/h4-5H,6-8H2,1-3H3
InChIKeyZZCOFWYADRZBMU-UHFFFAOYSA-N
XLogP2.65
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
CID 115786460
1-(1,3-thiazol-2-yl)pentan-2-one
CID 63199328
1-propan-2-yloxy-3-(1,3-thiazol-2-yl)propan-2-one
CID 105118060
2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 78969560
3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076
4,4-dimethyl-1-(1,3-thiazol-5-yl)pentan-2-one
CID 112642314
1-[1-(methylamino)cyclohexyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 116575387
2-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 82110511
3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 116709921
5-methoxy-1-(1,3-thiazol-2-yl)hexan-2-one
CID 105118111
1-(4-propan-2-ylphenyl)-3-(1,3-thiazol-2-yl)propan-2-one
CID 157253743

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione?
The IUPAC name of 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione (CID 58474334) is 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione.
What is the SMILES notation for 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione?
The canonical SMILES for 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione is CC(C)(C)CC(=O)CC(=O)Cc1nccs1.
What is the InChIKey of 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione?
The InChIKey is ZZCOFWYADRZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)8-10(15)6-9(14)7-11-13-4-5-16-11/h4-5H,6-8H2,1-3H3.
What are the key properties of 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione?
6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione has a molecular weight of 239.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione is sourced from PubChem (CID 58474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).