(3-methylsulfanyl-1-oxobutan-2-yl) acetate

C7H12O3S — CID 57263200

IUPAC(3-methylsulfanyl-1-oxobutan-2-yl) acetate
SMILESCSC(C)C(C=O)OC(C)=O
InChIInChI=1S/C7H12O3S/c1-5(11-3)7(4-8)10-6(2)9/h4-5,7H,1-3H3
InChIKeyHRWULTVMBGKMES-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds4

About (3-methylsulfanyl-1-oxobutan-2-yl) acetate

(3-methylsulfanyl-1-oxobutan-2-yl) acetate (PubChem CID 57263200) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (3-methylsulfanyl-1-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(3-methylsulfanyl-1-oxobutan-2-yl) acetate
PubChem CID57263200
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(3-methylsulfanyl-1-oxobutan-2-yl) acetate
SMILESCSC(C)C(C=O)OC(C)=O
InChIInChI=1S/C7H12O3S/c1-5(11-3)7(4-8)10-6(2)9/h4-5,7H,1-3H3
InChIKeyHRWULTVMBGKMES-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
(3-amino-4-oxobutan-2-yl) acetate
CID 22368175
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
4-hydroxypent-1-en-3-yl acetate
CID 130149697
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
[(E)-2,6-dimethylhept-4-en-3-yl] acetate
CID 24741676
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-1-oxobutan-2-yl) acetate?
The IUPAC name of (3-methylsulfanyl-1-oxobutan-2-yl) acetate (CID 57263200) is (3-methylsulfanyl-1-oxobutan-2-yl) acetate.
What is the SMILES notation for (3-methylsulfanyl-1-oxobutan-2-yl) acetate?
The canonical SMILES for (3-methylsulfanyl-1-oxobutan-2-yl) acetate is CSC(C)C(C=O)OC(C)=O.
What is the InChIKey of (3-methylsulfanyl-1-oxobutan-2-yl) acetate?
The InChIKey is HRWULTVMBGKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(11-3)7(4-8)10-6(2)9/h4-5,7H,1-3H3.
What are the key properties of (3-methylsulfanyl-1-oxobutan-2-yl) acetate?
(3-methylsulfanyl-1-oxobutan-2-yl) acetate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-1-oxobutan-2-yl) acetate is sourced from PubChem (CID 57263200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).