2-propan-2-ylsulfanyloxane-3,5-dione

C8H12O3S — CID 70510533

IUPAC2-propan-2-ylsulfanyloxane-3,5-dione
SMILESCC(C)SC1OCC(=O)CC1=O
InChIInChI=1S/C8H12O3S/c1-5(2)12-8-7(10)3-6(9)4-11-8/h5,8H,3-4H2,1-2H3
InChIKeyKEYUJUPURSMMGU-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.01
Rot. Bonds2

About 2-propan-2-ylsulfanyloxane-3,5-dione

2-propan-2-ylsulfanyloxane-3,5-dione (PubChem CID 70510533) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyloxane-3,5-dione.

Molecular Properties

Compound Name2-propan-2-ylsulfanyloxane-3,5-dione
PubChem CID70510533
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-propan-2-ylsulfanyloxane-3,5-dione
SMILESCC(C)SC1OCC(=O)CC1=O
InChIInChI=1S/C8H12O3S/c1-5(2)12-8-7(10)3-6(9)4-11-8/h5,8H,3-4H2,1-2H3
InChIKeyKEYUJUPURSMMGU-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-propan-2-ylsulfanyloxane-3,5-dione?
The IUPAC name of 2-propan-2-ylsulfanyloxane-3,5-dione (CID 70510533) is 2-propan-2-ylsulfanyloxane-3,5-dione.
What is the SMILES notation for 2-propan-2-ylsulfanyloxane-3,5-dione?
The canonical SMILES for 2-propan-2-ylsulfanyloxane-3,5-dione is CC(C)SC1OCC(=O)CC1=O.
What is the InChIKey of 2-propan-2-ylsulfanyloxane-3,5-dione?
The InChIKey is KEYUJUPURSMMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-5(2)12-8-7(10)3-6(9)4-11-8/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfanyloxane-3,5-dione?
2-propan-2-ylsulfanyloxane-3,5-dione has a molecular weight of 188.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyloxane-3,5-dione is sourced from PubChem (CID 70510533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).