3-ethylsulfanylpentane-2,4-dione

C7H12O2S — CID 14388441

IUPAC3-ethylsulfanylpentane-2,4-dione
SMILESCCSC(C(C)=O)C(C)=O
InChIInChI=1S/C7H12O2S/c1-4-10-7(5(2)8)6(3)9/h7H,4H2,1-3H3
InChIKeyKIPYMCNGHXUSJY-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.29
Rot. Bonds4

About 3-ethylsulfanylpentane-2,4-dione

3-ethylsulfanylpentane-2,4-dione (PubChem CID 14388441) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-ethylsulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-ethylsulfanylpentane-2,4-dione
PubChem CID14388441
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-ethylsulfanylpentane-2,4-dione
SMILESCCSC(C(C)=O)C(C)=O
InChIInChI=1S/C7H12O2S/c1-4-10-7(5(2)8)6(3)9/h7H,4H2,1-3H3
InChIKeyKIPYMCNGHXUSJY-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.29
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 3-ethylsulfanylpentane-2,4-dione?
The IUPAC name of 3-ethylsulfanylpentane-2,4-dione (CID 14388441) is 3-ethylsulfanylpentane-2,4-dione.
What is the SMILES notation for 3-ethylsulfanylpentane-2,4-dione?
The canonical SMILES for 3-ethylsulfanylpentane-2,4-dione is CCSC(C(C)=O)C(C)=O.
What is the InChIKey of 3-ethylsulfanylpentane-2,4-dione?
The InChIKey is KIPYMCNGHXUSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-4-10-7(5(2)8)6(3)9/h7H,4H2,1-3H3.
What are the key properties of 3-ethylsulfanylpentane-2,4-dione?
3-ethylsulfanylpentane-2,4-dione has a molecular weight of 160.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpentane-2,4-dione is sourced from PubChem (CID 14388441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).