3-ethanethioylpentane-2,4-dione

C7H10O2S — CID 23346848

IUPAC3-ethanethioylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)=S
InChIInChI=1S/C7H10O2S/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3
InChIKeyQYYYHOCKDMYYFJ-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.17
Rot. Bonds3

About 3-ethanethioylpentane-2,4-dione

3-ethanethioylpentane-2,4-dione (PubChem CID 23346848) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-ethanethioylpentane-2,4-dione.

Molecular Properties

Compound Name3-ethanethioylpentane-2,4-dione
PubChem CID23346848
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-ethanethioylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)=S
InChIInChI=1S/C7H10O2S/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3
InChIKeyQYYYHOCKDMYYFJ-UHFFFAOYSA-N
XLogP1.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethanethioylpropanedioic acid
CID 122636437
3-acetylpentane-2,4-dione;hafnium
CID 87389102
propan-2-one;sulfur monoxide
CID 21387950
3-acetylpentane-2,4-dione;propane;titanium(2+)
CID 87128903
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
bis(2-acetyl-3-oxobutanoate);palladium(2+)
CID 22743604
2-acetylpropanedioic acid;azanide;methane;platinum(2+)
CID 158389858
1,1-diaminopropan-2-one;dihydrochloride
CID 21126739
bis(sulfanylidene)molybdenum;propan-2-one
CID 174887622
(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium
CID 141167384
3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium
CID 159267821
3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione
CID 86081358

Frequently Asked Questions

What is the IUPAC name of 3-ethanethioylpentane-2,4-dione?
The IUPAC name of 3-ethanethioylpentane-2,4-dione (CID 23346848) is 3-ethanethioylpentane-2,4-dione.
What is the SMILES notation for 3-ethanethioylpentane-2,4-dione?
The canonical SMILES for 3-ethanethioylpentane-2,4-dione is CC(=O)C(C(C)=O)C(C)=S.
What is the InChIKey of 3-ethanethioylpentane-2,4-dione?
The InChIKey is QYYYHOCKDMYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3.
What are the key properties of 3-ethanethioylpentane-2,4-dione?
3-ethanethioylpentane-2,4-dione has a molecular weight of 158.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioylpentane-2,4-dione is sourced from PubChem (CID 23346848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).