ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate

C10H16O5S — CID 13146117

IUPACethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSC(C)C(=O)OCC
InChIInChI=1S/C10H16O5S/c1-4-14-9(12)7(3)16-6-8(11)10(13)15-5-2/h7H,4-6H2,1-3H3
InChIKeyCXPCJTHNYAZIPS-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.80
Rot. Bonds7

About ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate

ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate (PubChem CID 13146117) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate
PubChem CID13146117
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSC(C)C(=O)OCC
InChIInChI=1S/C10H16O5S/c1-4-14-9(12)7(3)16-6-8(11)10(13)15-5-2/h7H,4-6H2,1-3H3
InChIKeyCXPCJTHNYAZIPS-UHFFFAOYSA-N
XLogP0.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235
1-Butylthio-1-ethoxy-2-propanone
CID 13552703
2,2'-Thiodiethyl dipropionate
CID 96346
Ethyl 2-[(3-ethoxy-3-oxopropyl)sulfanyl]-2-methylpropanoate
CID 287567
Ethyl 2-butylsulfanylpropanoate
CID 12463455
1-Butoxy-1-butylsulfanyl-2-propanone
CID 12170448
Methyl 3-(2-acetyloxyethylsulfanyl)propanoate
CID 102218303
Butyl 3-{[2-(acetyloxy)propyl]sulfanyl}propanoate
CID 102524362
1-Methyl-2-[(3-oxobutyl)sulfanyl]ethyl acetate
CID 129855798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate?
The IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate (CID 13146117) is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate?
The canonical SMILES for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate is CCOC(=O)C(=O)CSC(C)C(=O)OCC.
What is the InChIKey of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate?
The InChIKey is CXPCJTHNYAZIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-4-14-9(12)7(3)16-6-8(11)10(13)15-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate?
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate has a molecular weight of 248.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-oxopropanoate is sourced from PubChem (CID 13146117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).