2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate

C12H22O3S — CID 88783131

IUPAC2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
SMILESCCC(C)SCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C12H22O3S/c1-5-10(4)16-8-11(13)6-12(14)15-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyHCDAZOHODRVJDG-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.68
Rot. Bonds8

About 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate

2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate (PubChem CID 88783131) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
PubChem CID88783131
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
SMILESCCC(C)SCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C12H22O3S/c1-5-10(4)16-8-11(13)6-12(14)15-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyHCDAZOHODRVJDG-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.68
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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Related Compounds

2-methylpropyl 3-oxohexanoate
CID 162232006
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
CID 91713849
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate (CID 88783131) is 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate is CCC(C)SCC(=O)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate?
The InChIKey is HCDAZOHODRVJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-10(4)16-8-11(13)6-12(14)15-7-9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate?
2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate has a molecular weight of 246.37 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 88783131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).