(3-methyl-2,4-dioxopentan-3-yl) thiocyanate

C7H9NO2S — CID 10953977

IUPAC(3-methyl-2,4-dioxopentan-3-yl) thiocyanate
SMILESCC(=O)C(C)(SC#N)C(C)=O
InChIInChI=1S/C7H9NO2S/c1-5(9)7(3,6(2)10)11-4-8/h1-3H3
InChIKeyAOOYJXHTANNSRS-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.14
Rot. Bonds3

About (3-methyl-2,4-dioxopentan-3-yl) thiocyanate

(3-methyl-2,4-dioxopentan-3-yl) thiocyanate (PubChem CID 10953977) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (3-methyl-2,4-dioxopentan-3-yl) thiocyanate.

Molecular Properties

Compound Name(3-methyl-2,4-dioxopentan-3-yl) thiocyanate
PubChem CID10953977
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(3-methyl-2,4-dioxopentan-3-yl) thiocyanate
SMILESCC(=O)C(C)(SC#N)C(C)=O
InChIInChI=1S/C7H9NO2S/c1-5(9)7(3,6(2)10)11-4-8/h1-3H3
InChIKeyAOOYJXHTANNSRS-UHFFFAOYSA-N
XLogP1.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,4-dioxopentan-3-yl) thiocyanate?
The IUPAC name of (3-methyl-2,4-dioxopentan-3-yl) thiocyanate (CID 10953977) is (3-methyl-2,4-dioxopentan-3-yl) thiocyanate.
What is the SMILES notation for (3-methyl-2,4-dioxopentan-3-yl) thiocyanate?
The canonical SMILES for (3-methyl-2,4-dioxopentan-3-yl) thiocyanate is CC(=O)C(C)(SC#N)C(C)=O.
What is the InChIKey of (3-methyl-2,4-dioxopentan-3-yl) thiocyanate?
The InChIKey is AOOYJXHTANNSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5(9)7(3,6(2)10)11-4-8/h1-3H3.
What are the key properties of (3-methyl-2,4-dioxopentan-3-yl) thiocyanate?
(3-methyl-2,4-dioxopentan-3-yl) thiocyanate has a molecular weight of 171.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,4-dioxopentan-3-yl) thiocyanate is sourced from PubChem (CID 10953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).