S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate

C10H14O4S — CID 159256946

IUPACS-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate
SMILESCC(=O)C(C)C(=O)SC(=O)C(C)C(C)=O
InChIInChI=1S/C10H14O4S/c1-5(7(3)11)9(13)15-10(14)6(2)8(4)12/h5-6H,1-4H3
InChIKeyKWACQFQIFSBXOK-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.22
Rot. Bonds4

About S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate

S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate (PubChem CID 159256946) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate.

Molecular Properties

Compound NameS-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate
PubChem CID159256946
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC NameS-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate
SMILESCC(=O)C(C)C(=O)SC(=O)C(C)C(C)=O
InChIInChI=1S/C10H14O4S/c1-5(7(3)11)9(13)15-10(14)6(2)8(4)12/h5-6H,1-4H3
InChIKeyKWACQFQIFSBXOK-UHFFFAOYSA-N
XLogP1.22
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxobutanethioate
CID 22568353
(2S)-2-methyl-3-oxobutanoyl chloride
CID 102579791
sodium 2-methyl-3-oxobutanoate
CID 23705742
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
(3R)-3-fluorobutan-2-one
CID 638120
[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
CID 167635935
lithium;hydride;3-methylbutan-2-one
CID 173095274
S-methyl 2-acetyl-3-methylbutanethioate
CID 130028880
1,1-bis(propan-2-ylsulfanyl)propan-2-one
CID 172516908
(4Z)-4-(dimethylhydrazinylidene)-3-methylpentan-2-one
CID 91999176
(4E)-4-(dimethylhydrazinylidene)-3-methylpentan-2-one
CID 15094188

Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate?
The IUPAC name of S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate (CID 159256946) is S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate.
What is the SMILES notation for S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate?
The canonical SMILES for S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate is CC(=O)C(C)C(=O)SC(=O)C(C)C(C)=O.
What is the InChIKey of S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate?
The InChIKey is KWACQFQIFSBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-5(7(3)11)9(13)15-10(14)6(2)8(4)12/h5-6H,1-4H3.
What are the key properties of S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate?
S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate has a molecular weight of 230.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate is sourced from PubChem (CID 159256946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).