(1-ethylsulfanyl-3-oxopropan-2-yl) acetate

C7H12O3S — CID 57293640

IUPAC(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
SMILESCCSCC(C=O)OC(C)=O
InChIInChI=1S/C7H12O3S/c1-3-11-5-7(4-8)10-6(2)9/h4,7H,3,5H2,1-2H3
InChIKeyYWNVUWHXATZBNZ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds5

About (1-ethylsulfanyl-3-oxopropan-2-yl) acetate

(1-ethylsulfanyl-3-oxopropan-2-yl) acetate (PubChem CID 57293640) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1-ethylsulfanyl-3-oxopropan-2-yl) acetate.

Molecular Properties

Compound Name(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
PubChem CID57293640
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
SMILESCCSCC(C=O)OC(C)=O
InChIInChI=1S/C7H12O3S/c1-3-11-5-7(4-8)10-6(2)9/h4,7H,3,5H2,1-2H3
InChIKeyYWNVUWHXATZBNZ-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
(1-acetyloxy-2-formylbutyl) acetate
CID 87820245
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
3-acetyloxypent-4-enoic acid
CID 72978320
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
CID 89188542
(1-ethylsulfanyl-2-oxopropyl) acetate
CID 131862617
(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
CID 173362390
6-iodohex-1-en-3-yl acetate
CID 10858470
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
1-chlorobut-3-en-2-yl acetate
CID 12671643

Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-3-oxopropan-2-yl) acetate?
The IUPAC name of (1-ethylsulfanyl-3-oxopropan-2-yl) acetate (CID 57293640) is (1-ethylsulfanyl-3-oxopropan-2-yl) acetate.
What is the SMILES notation for (1-ethylsulfanyl-3-oxopropan-2-yl) acetate?
The canonical SMILES for (1-ethylsulfanyl-3-oxopropan-2-yl) acetate is CCSCC(C=O)OC(C)=O.
What is the InChIKey of (1-ethylsulfanyl-3-oxopropan-2-yl) acetate?
The InChIKey is YWNVUWHXATZBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-11-5-7(4-8)10-6(2)9/h4,7H,3,5H2,1-2H3.
What are the key properties of (1-ethylsulfanyl-3-oxopropan-2-yl) acetate?
(1-ethylsulfanyl-3-oxopropan-2-yl) acetate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-3-oxopropan-2-yl) acetate is sourced from PubChem (CID 57293640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).