5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione

C13H20O3S — CID 70441172

IUPAC5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(CC(C)SC)CC1=O
InChIInChI=1S/C13H20O3S/c1-4-10(14)13-11(15)6-9(7-12(13)16)5-8(2)17-3/h8-9,13H,4-7H2,1-3H3
InChIKeyNPKKBMMJOUERAJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.27
Rot. Bonds5

About 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione

5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione (PubChem CID 70441172) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione
PubChem CID70441172
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(CC(C)SC)CC1=O
InChIInChI=1S/C13H20O3S/c1-4-10(14)13-11(15)6-9(7-12(13)16)5-8(2)17-3/h8-9,13H,4-7H2,1-3H3
InChIKeyNPKKBMMJOUERAJ-UHFFFAOYSA-N
XLogP2.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.27
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

Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester
CID 92649
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5S)-rel-
CID 53880207
Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ester
CID 15775309
1,3-Cyclohexanedione, 5-(2-(ethylthio)propyl)-2-(1-oxopropyl)-
CID 93527
Menthone-8-thioacetate, (1R,4S)-
CID 21116845
Menthone-8-thioacetate, (1S,4S)-
CID 71587516
2-Butyryl-5-[2-(ethylthio)propyl]-1,3-cyclohexanedione
CID 2834754
5-[2-(Ethylthio)propyl]-1,3-cyclohexanedione
CID 3116068
5-Methyl-2-(1-methyl-1-(methylthio)ethyl)cyclohexan-1-one
CID 3020467
1-(Methylthio)-p-menthan-3-one
CID 122898
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5R)-rel-
CID 53880208
(3-Oxocyclohexyl)thioacetic acid, S-t-butyl ester
CID 565344

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione?
The IUPAC name of 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione (CID 70441172) is 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione?
The canonical SMILES for 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione is CCC(=O)C1C(=O)CC(CC(C)SC)CC1=O.
What is the InChIKey of 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione?
The InChIKey is NPKKBMMJOUERAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-10(14)13-11(15)6-9(7-12(13)16)5-8(2)17-3/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione?
5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione has a molecular weight of 256.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione is sourced from PubChem (CID 70441172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).