3,5-dioxo-N-sulfanylhexanamide

C6H9NO3S — CID 22212934

IUPAC3,5-dioxo-N-sulfanylhexanamide
SMILESCC(=O)CC(=O)CC(=O)NS
InChIInChI=1S/C6H9NO3S/c1-4(8)2-5(9)3-6(10)7-11/h11H,2-3H2,1H3,(H,7,10)
InChIKeyOJPYCEPIACTSEE-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.11
Rot. Bonds4

About 3,5-dioxo-N-sulfanylhexanamide

3,5-dioxo-N-sulfanylhexanamide (PubChem CID 22212934) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3,5-dioxo-N-sulfanylhexanamide.

Molecular Properties

Compound Name3,5-dioxo-N-sulfanylhexanamide
PubChem CID22212934
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name3,5-dioxo-N-sulfanylhexanamide
SMILESCC(=O)CC(=O)CC(=O)NS
InChIInChI=1S/C6H9NO3S/c1-4(8)2-5(9)3-6(10)7-11/h11H,2-3H2,1H3,(H,7,10)
InChIKeyOJPYCEPIACTSEE-UHFFFAOYSA-N
XLogP-0.11
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-dioxohexanethioic S-acid
CID 54506348
3,5-dioxohexanoyl chloride
CID 130027067
Lithium pentane-2,4-dione
CID 86735745
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
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
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-N-sulfanylhexanamide?
The IUPAC name of 3,5-dioxo-N-sulfanylhexanamide (CID 22212934) is 3,5-dioxo-N-sulfanylhexanamide.
What is the SMILES notation for 3,5-dioxo-N-sulfanylhexanamide?
The canonical SMILES for 3,5-dioxo-N-sulfanylhexanamide is CC(=O)CC(=O)CC(=O)NS.
What is the InChIKey of 3,5-dioxo-N-sulfanylhexanamide?
The InChIKey is OJPYCEPIACTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-4(8)2-5(9)3-6(10)7-11/h11H,2-3H2,1H3,(H,7,10).
What are the key properties of 3,5-dioxo-N-sulfanylhexanamide?
3,5-dioxo-N-sulfanylhexanamide has a molecular weight of 175.21 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-N-sulfanylhexanamide is sourced from PubChem (CID 22212934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).