S-[2-(methylamino)ethyl] ethanethioate

C5H11NOS — CID 23093471

IUPACS-[2-(methylamino)ethyl] ethanethioate
SMILESCNCCSC(C)=O
InChIInChI=1S/C5H11NOS/c1-5(7)8-4-3-6-2/h6H,3-4H2,1-2H3
InChIKeyBMQLAAUMJVCPJO-UHFFFAOYSA-N
MW133.22 g/mol
LogP0.49
Rot. Bonds3

About S-[2-(methylamino)ethyl] ethanethioate

S-[2-(methylamino)ethyl] ethanethioate (PubChem CID 23093471) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is S-[2-(methylamino)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(methylamino)ethyl] ethanethioate
PubChem CID23093471
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC NameS-[2-(methylamino)ethyl] ethanethioate
SMILESCNCCSC(C)=O
InChIInChI=1S/C5H11NOS/c1-5(7)8-4-3-6-2/h6H,3-4H2,1-2H3
InChIKeyBMQLAAUMJVCPJO-UHFFFAOYSA-N
XLogP0.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide
CID 10337177
S-(2-iodoethyl) ethanethioate
CID 19083077
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
CID 59080417
N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]acetamide
CID 87109583
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate
CID 21305988
S-(4-methylpentyl) ethanethioate
CID 58676407
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
S-(2-benzamidoethyl) ethanethioate
CID 24975049
3-[2-(methylamino)ethylsulfanyl]hexane-2,5-dione
CID 88893096
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
CID 22253947

Frequently Asked Questions

What is the IUPAC name of S-[2-(methylamino)ethyl] ethanethioate?
The IUPAC name of S-[2-(methylamino)ethyl] ethanethioate (CID 23093471) is S-[2-(methylamino)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(methylamino)ethyl] ethanethioate?
The canonical SMILES for S-[2-(methylamino)ethyl] ethanethioate is CNCCSC(C)=O.
What is the InChIKey of S-[2-(methylamino)ethyl] ethanethioate?
The InChIKey is BMQLAAUMJVCPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-5(7)8-4-3-6-2/h6H,3-4H2,1-2H3.
What are the key properties of S-[2-(methylamino)ethyl] ethanethioate?
S-[2-(methylamino)ethyl] ethanethioate has a molecular weight of 133.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(methylamino)ethyl] ethanethioate is sourced from PubChem (CID 23093471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).