S-[2-(methylamino)-2-oxoethyl] propanethioate

C6H11NO2S — CID 11708108

IUPACS-[2-(methylamino)-2-oxoethyl] propanethioate
SMILESCCC(=O)SCC(=O)NC
InChIInChI=1S/C6H11NO2S/c1-3-6(9)10-4-5(8)7-2/h3-4H2,1-2H3,(H,7,8)
InChIKeyPTYSZRIFKXEXRH-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.40
Rot. Bonds3

About S-[2-(methylamino)-2-oxoethyl] propanethioate

S-[2-(methylamino)-2-oxoethyl] propanethioate (PubChem CID 11708108) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-[2-(methylamino)-2-oxoethyl] propanethioate.

Molecular Properties

Compound NameS-[2-(methylamino)-2-oxoethyl] propanethioate
PubChem CID11708108
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-[2-(methylamino)-2-oxoethyl] propanethioate
SMILESCCC(=O)SCC(=O)NC
InChIInChI=1S/C6H11NO2S/c1-3-6(9)10-4-5(8)7-2/h3-4H2,1-2H3,(H,7,8)
InChIKeyPTYSZRIFKXEXRH-UHFFFAOYSA-N
XLogP0.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(methylamino)-2-oxoethyl] hexanethioate
CID 11557503
N-methylpropanamide;propane
CID 91316585
S-(methylamino) propanethioate
CID 123915955
CID 160664038
CID 160664038
S-chloro propanethioate
CID 23617897
2-(1-cyanopropylsulfanyl)-N-methylacetamide
CID 130489917
S-(2-hydroxyethyl) propanethioate;yttrium
CID 58831429
4,4-dichloro-N-methyl-3-oxobutanamide
CID 57474061
N,N'-dimethylheptanediamide
CID 15166696
2-(3-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 103705550
S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate
CID 22961916
6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
CID 58195803

Frequently Asked Questions

What is the IUPAC name of S-[2-(methylamino)-2-oxoethyl] propanethioate?
The IUPAC name of S-[2-(methylamino)-2-oxoethyl] propanethioate (CID 11708108) is S-[2-(methylamino)-2-oxoethyl] propanethioate.
What is the SMILES notation for S-[2-(methylamino)-2-oxoethyl] propanethioate?
The canonical SMILES for S-[2-(methylamino)-2-oxoethyl] propanethioate is CCC(=O)SCC(=O)NC.
What is the InChIKey of S-[2-(methylamino)-2-oxoethyl] propanethioate?
The InChIKey is PTYSZRIFKXEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-6(9)10-4-5(8)7-2/h3-4H2,1-2H3,(H,7,8).
What are the key properties of S-[2-(methylamino)-2-oxoethyl] propanethioate?
S-[2-(methylamino)-2-oxoethyl] propanethioate has a molecular weight of 161.23 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(methylamino)-2-oxoethyl] propanethioate is sourced from PubChem (CID 11708108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).