S-[2-(dimethylamino)ethyl] 3-oxobutanethioate

C8H15NO2S — CID 20664905

IUPACS-[2-(dimethylamino)ethyl] 3-oxobutanethioate
SMILESCC(=O)CC(=O)SCCN(C)C
InChIInChI=1S/C8H15NO2S/c1-7(10)6-8(11)12-5-4-9(2)3/h4-6H2,1-3H3
InChIKeyMYMIFMOTJCJQTH-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.79
Rot. Bonds5

About S-[2-(dimethylamino)ethyl] 3-oxobutanethioate

S-[2-(dimethylamino)ethyl] 3-oxobutanethioate (PubChem CID 20664905) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is S-[2-(dimethylamino)ethyl] 3-oxobutanethioate.

Molecular Properties

Compound NameS-[2-(dimethylamino)ethyl] 3-oxobutanethioate
PubChem CID20664905
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameS-[2-(dimethylamino)ethyl] 3-oxobutanethioate
SMILESCC(=O)CC(=O)SCCN(C)C
InChIInChI=1S/C8H15NO2S/c1-7(10)6-8(11)12-5-4-9(2)3/h4-6H2,1-3H3
InChIKeyMYMIFMOTJCJQTH-UHFFFAOYSA-N
XLogP0.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 3-oxobutanethioate
CID 538325
S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride
CID 23187639
CID 59411873
CID 59411873
5-(dimethylamino)pentan-2-one;ethane;methane
CID 153399889
3-(dimethylamino)propylsulfanylurea
CID 174340233
Lithium pentane-2,4-dione
CID 86735745
3,4-dichloro-N-[3-[2-(dimethylamino)ethyldisulfanyl]propyl]benzamide
CID 154613272
4-[2-(dimethylamino)ethyldisulfanyl]butanoyl fluoride
CID 142449725
N,N'-bis[3-(dimethylamino)propyldisulfanyl]oxamide
CID 21150783
methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate
CID 123902267
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006

Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylamino)ethyl] 3-oxobutanethioate?
The IUPAC name of S-[2-(dimethylamino)ethyl] 3-oxobutanethioate (CID 20664905) is S-[2-(dimethylamino)ethyl] 3-oxobutanethioate.
What is the SMILES notation for S-[2-(dimethylamino)ethyl] 3-oxobutanethioate?
The canonical SMILES for S-[2-(dimethylamino)ethyl] 3-oxobutanethioate is CC(=O)CC(=O)SCCN(C)C.
What is the InChIKey of S-[2-(dimethylamino)ethyl] 3-oxobutanethioate?
The InChIKey is MYMIFMOTJCJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(10)6-8(11)12-5-4-9(2)3/h4-6H2,1-3H3.
What are the key properties of S-[2-(dimethylamino)ethyl] 3-oxobutanethioate?
S-[2-(dimethylamino)ethyl] 3-oxobutanethioate has a molecular weight of 189.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylamino)ethyl] 3-oxobutanethioate is sourced from PubChem (CID 20664905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).