1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione

C14H21NO2S — CID 113486983

IUPAC1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione
SMILESCCCCCCCC(=O)CC(=O)c1csc(C)n1
InChIInChI=1S/C14H21NO2S/c1-3-4-5-6-7-8-12(16)9-14(17)13-10-18-11(2)15-13/h10H,3-9H2,1-2H3
InChIKeyQKIHQWBSKNFGCN-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.95
Rot. Bonds9

About 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione

1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione (PubChem CID 113486983) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione
PubChem CID113486983
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione
SMILESCCCCCCCC(=O)CC(=O)c1csc(C)n1
InChIInChI=1S/C14H21NO2S/c1-3-4-5-6-7-8-12(16)9-14(17)13-10-18-11(2)15-13/h10H,3-9H2,1-2H3
InChIKeyQKIHQWBSKNFGCN-UHFFFAOYSA-N
XLogP3.95
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
2-Butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
CID 146632982
2-Propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 150419911
2-Methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
CID 91571440
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 105106853
5,5,5-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
CID 105123358
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202050
4,4-Difluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202054
(3,3-Difluorocyclopentyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 130909583
4,4-Difluoro-1-(2-methyl-1,3-thiazol-4-yl)pentane-1,3-dione
CID 165787621
4,4-Dimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-4-yl]pentan-1-one
CID 10824779
4-(2-Methyl-1,3-thiazol-4-yl)-4-oxobutanenitrile
CID 101663553

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione?
The IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione (CID 113486983) is 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione is CCCCCCCC(=O)CC(=O)c1csc(C)n1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione?
The InChIKey is QKIHQWBSKNFGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-4-5-6-7-8-12(16)9-14(17)13-10-18-11(2)15-13/h10H,3-9H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione?
1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione has a molecular weight of 267.39 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-4-yl)decane-1,3-dione is sourced from PubChem (CID 113486983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).