[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate

C7H12O3S — CID 102040345

IUPAC[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
SMILESCSC(=O)C[C@@H](C)OC(C)=O
InChIInChI=1S/C7H12O3S/c1-5(10-6(2)8)4-7(9)11-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyUYMXQEYDASVVNZ-RXMQYKEDSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds3

About [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate

[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate (PubChem CID 102040345) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
PubChem CID102040345
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
SMILESCSC(=O)C[C@@H](C)OC(C)=O
InChIInChI=1S/C7H12O3S/c1-5(10-6(2)8)4-7(9)11-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyUYMXQEYDASVVNZ-RXMQYKEDSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 100950858
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
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(5-methoxy-4-oxopentan-2-yl) acetate
CID 173436790
4-oxoundecan-2-yl acetate
CID 12807123
2-acetyloxypropyl(203Hg)mercury-203
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[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc
CID 59038282
4-formylpent-4-en-2-yl acetate
CID 18991520
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
decyl 3-acetyloxybutanoate
CID 162352833
1-(2-acetyloxypropylselanyl)propan-2-yl acetate
CID 132988773
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate?
The IUPAC name of [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate (CID 102040345) is [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate?
The canonical SMILES for [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate is CSC(=O)C[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate?
The InChIKey is UYMXQEYDASVVNZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(10-6(2)8)4-7(9)11-3/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate?
[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 102040345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).