1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one

C6H10O4S — CID 88519629

IUPAC1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
SMILESCC(C)(C)C(=O)C(O)=S(=O)=O
InChIInChI=1S/C6H10O4S/c1-6(2,3)4(7)5(8)11(9)10/h8H,1-3H3
InChIKeyDPYRBZNGIWOHMX-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.17
Rot. Bonds1

About 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one

1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one (PubChem CID 88519629) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one.

Molecular Properties

Compound Name1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
PubChem CID88519629
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
SMILESCC(C)(C)C(=O)C(O)=S(=O)=O
InChIInChI=1S/C6H10O4S/c1-6(2,3)4(7)5(8)11(9)10/h8H,1-3H3
InChIKeyDPYRBZNGIWOHMX-UHFFFAOYSA-N
XLogP0.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one?
The IUPAC name of 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one (CID 88519629) is 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one.
What is the SMILES notation for 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one?
The canonical SMILES for 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one is CC(C)(C)C(=O)C(O)=S(=O)=O.
What is the InChIKey of 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one?
The InChIKey is DPYRBZNGIWOHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-6(2,3)4(7)5(8)11(9)10/h8H,1-3H3.
What are the key properties of 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one?
1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one has a molecular weight of 178.21 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one is sourced from PubChem (CID 88519629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).