5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione

C11H18O2S — CID 3116068

IUPAC5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCSC(C)CC1CC(=O)CC(=O)C1
InChIInChI=1S/C11H18O2S/c1-3-14-8(2)4-9-5-10(12)7-11(13)6-9/h8-9H,3-7H2,1-2H3
InChIKeyLOCUWOGARRGULQ-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.46
Rot. Bonds4

About 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione

5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione (PubChem CID 3116068) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
PubChem CID3116068
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCSC(C)CC1CC(=O)CC(=O)C1
InChIInChI=1S/C11H18O2S/c1-3-14-8(2)4-9-5-10(12)7-11(13)6-9/h8-9H,3-7H2,1-2H3
InChIKeyLOCUWOGARRGULQ-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione (CID 3116068) is 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione is CCSC(C)CC1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
The InChIKey is LOCUWOGARRGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-3-14-8(2)4-9-5-10(12)7-11(13)6-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione?
5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione has a molecular weight of 214.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 3116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).