3,5-dioxohexanethioic S-acid

C6H8O3S — CID 54506348

IUPAC3,5-dioxohexanethioic S-acid
SMILESCC(=O)CC(=O)CC(=O)S
InChIInChI=1S/C6H8O3S/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyYFZDNEOQBMNGGG-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.38
Rot. Bonds4

About 3,5-dioxohexanethioic S-acid

3,5-dioxohexanethioic S-acid (PubChem CID 54506348) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 3,5-dioxohexanethioic S-acid.

Molecular Properties

Compound Name3,5-dioxohexanethioic S-acid
PubChem CID54506348
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name3,5-dioxohexanethioic S-acid
SMILESCC(=O)CC(=O)CC(=O)S
InChIInChI=1S/C6H8O3S/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyYFZDNEOQBMNGGG-UHFFFAOYSA-N
XLogP0.38
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

undecane-2,4,6,8,10-pentone
CID 174158301
3,5-dioxo-N-sulfanylhexanamide
CID 22212934
3,5-dioxohexanoyl chloride
CID 130027067
Lithium pentane-2,4-dione
CID 86735745
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
methylazanide;pentane-2,4-dione;yttrium
CID 158650555
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
hexane-2,4-dione;platinum
CID 161447923
CID 87579488
CID 87579488
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxohexanethioic S-acid?
The IUPAC name of 3,5-dioxohexanethioic S-acid (CID 54506348) is 3,5-dioxohexanethioic S-acid.
What is the SMILES notation for 3,5-dioxohexanethioic S-acid?
The canonical SMILES for 3,5-dioxohexanethioic S-acid is CC(=O)CC(=O)CC(=O)S.
What is the InChIKey of 3,5-dioxohexanethioic S-acid?
The InChIKey is YFZDNEOQBMNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10).
What are the key properties of 3,5-dioxohexanethioic S-acid?
3,5-dioxohexanethioic S-acid has a molecular weight of 160.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxohexanethioic S-acid is sourced from PubChem (CID 54506348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).