methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate

C12H21NO4S — CID 155744075

IUPACmethyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate
SMILESCCN(CC)C(=O)CCSC(=O)CCC(=O)OC
InChIInChI=1S/C12H21NO4S/c1-4-13(5-2)10(14)8-9-18-12(16)7-6-11(15)17-3/h4-9H2,1-3H3
InChIKeyYQFIBNCQHNHVQV-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.46
Rot. Bonds8

About methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate

methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate (PubChem CID 155744075) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate
PubChem CID155744075
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate
SMILESCCN(CC)C(=O)CCSC(=O)CCC(=O)OC
InChIInChI=1S/C12H21NO4S/c1-4-13(5-2)10(14)8-9-18-12(16)7-6-11(15)17-3/h4-9H2,1-3H3
InChIKeyYQFIBNCQHNHVQV-UHFFFAOYSA-N
XLogP1.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
CID 144941805
3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropanoic acid
CID 129026288
methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
CID 103908144
ethyl 4-[ethyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 54979582
methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111040539
dimethyl hexanedioate;stannane
CID 173290076
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate (CID 155744075) is methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate is CCN(CC)C(=O)CCSC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate?
The InChIKey is YQFIBNCQHNHVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-4-13(5-2)10(14)8-9-18-12(16)7-6-11(15)17-3/h4-9H2,1-3H3.
What are the key properties of methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate?
methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate has a molecular weight of 275.37 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate is sourced from PubChem (CID 155744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).