7-ethyl-1-ethylsulfanylnonane-2,8-dione

C13H24O2S — CID 21339754

IUPAC7-ethyl-1-ethylsulfanylnonane-2,8-dione
SMILESCCSCC(=O)CCCCC(CC)C(C)=O
InChIInChI=1S/C13H24O2S/c1-4-12(11(3)14)8-6-7-9-13(15)10-16-5-2/h12H,4-10H2,1-3H3
InChIKeyWUJREDSODPSUGQ-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.48
Rot. Bonds10

About 7-ethyl-1-ethylsulfanylnonane-2,8-dione

7-ethyl-1-ethylsulfanylnonane-2,8-dione (PubChem CID 21339754) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 7-ethyl-1-ethylsulfanylnonane-2,8-dione.

Molecular Properties

Compound Name7-ethyl-1-ethylsulfanylnonane-2,8-dione
PubChem CID21339754
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name7-ethyl-1-ethylsulfanylnonane-2,8-dione
SMILESCCSCC(=O)CCCCC(CC)C(C)=O
InChIInChI=1S/C13H24O2S/c1-4-12(11(3)14)8-6-7-9-13(15)10-16-5-2/h12H,4-10H2,1-3H3
InChIKeyWUJREDSODPSUGQ-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5R)-rel-
CID 53880208
Ethanone, 1-cyclohexyl-2-(methylsulfinyl)-
CID 557856
(3-Oxocyclohexyl)thioacetic acid, S-t-butyl ester
CID 565344

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-ethylsulfanylnonane-2,8-dione?
The IUPAC name of 7-ethyl-1-ethylsulfanylnonane-2,8-dione (CID 21339754) is 7-ethyl-1-ethylsulfanylnonane-2,8-dione.
What is the SMILES notation for 7-ethyl-1-ethylsulfanylnonane-2,8-dione?
The canonical SMILES for 7-ethyl-1-ethylsulfanylnonane-2,8-dione is CCSCC(=O)CCCCC(CC)C(C)=O.
What is the InChIKey of 7-ethyl-1-ethylsulfanylnonane-2,8-dione?
The InChIKey is WUJREDSODPSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-12(11(3)14)8-6-7-9-13(15)10-16-5-2/h12H,4-10H2,1-3H3.
What are the key properties of 7-ethyl-1-ethylsulfanylnonane-2,8-dione?
7-ethyl-1-ethylsulfanylnonane-2,8-dione has a molecular weight of 244.40 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-ethylsulfanylnonane-2,8-dione is sourced from PubChem (CID 21339754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).