methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate

C12H22O3S — CID 65141135

IUPACmethyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCCC(C)SCC(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H22O3S/c1-6-9(4)16-7-10(13)11(8(2)3)12(14)15-5/h8-9,11H,6-7H2,1-5H3
InChIKeyDTUGAWAOJQBZCQ-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds7

About methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate

methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate (PubChem CID 65141135) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate
PubChem CID65141135
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCCC(C)SCC(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H22O3S/c1-6-9(4)16-7-10(13)11(8(2)3)12(14)15-5/h8-9,11H,6-7H2,1-5H3
InChIKeyDTUGAWAOJQBZCQ-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
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

methyl 4-(2-methylpropylsulfanyl)-3-oxo-2-propan-2-ylbutanoate
CID 65137180
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65132475
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
CID 88783131
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
CID 115188093
methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774830
3-butan-2-ylsulfanyl-2,2-dimethylpropanehydrazide
CID 79631659
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
hydrazinyl 3-butan-2-ylsulfanylpropanoate
CID 66337707

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate (CID 65141135) is methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate is CCC(C)SCC(=O)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is DTUGAWAOJQBZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-6-9(4)16-7-10(13)11(8(2)3)12(14)15-5/h8-9,11H,6-7H2,1-5H3.
What are the key properties of methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 246.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 65141135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).