S-[2-(dimethylamino)-2-oxoethyl] ethanethioate

C6H11NO2S — CID 15814636

IUPACS-[2-(dimethylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N(C)C
InChIInChI=1S/C6H11NO2S/c1-5(8)10-4-6(9)7(2)3/h4H2,1-3H3
InChIKeyASKLPPVNNWHUIZ-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.35
Rot. Bonds2

About S-[2-(dimethylamino)-2-oxoethyl] ethanethioate

S-[2-(dimethylamino)-2-oxoethyl] ethanethioate (PubChem CID 15814636) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-[2-(dimethylamino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(dimethylamino)-2-oxoethyl] ethanethioate
PubChem CID15814636
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-[2-(dimethylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N(C)C
InChIInChI=1S/C6H11NO2S/c1-5(8)10-4-6(9)7(2)3/h4H2,1-3H3
InChIKeyASKLPPVNNWHUIZ-UHFFFAOYSA-N
XLogP0.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylamino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(dimethylamino)-2-oxoethyl] ethanethioate (CID 15814636) is S-[2-(dimethylamino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(dimethylamino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(dimethylamino)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)N(C)C.
What is the InChIKey of S-[2-(dimethylamino)-2-oxoethyl] ethanethioate?
The InChIKey is ASKLPPVNNWHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-5(8)10-4-6(9)7(2)3/h4H2,1-3H3.
What are the key properties of S-[2-(dimethylamino)-2-oxoethyl] ethanethioate?
S-[2-(dimethylamino)-2-oxoethyl] ethanethioate has a molecular weight of 161.23 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylamino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 15814636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).