[acetyl(ethyl)amino] methylsulfanylformate

C6H11NO3S — CID 90714758

IUPAC[acetyl(ethyl)amino] methylsulfanylformate
SMILESCCN(OC(=O)SC)C(C)=O
InChIInChI=1S/C6H11NO3S/c1-4-7(5(2)8)10-6(9)11-3/h4H2,1-3H3
InChIKeyKPJVSHLUDDGBJR-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.27
Rot. Bonds1

About [acetyl(ethyl)amino] methylsulfanylformate

[acetyl(ethyl)amino] methylsulfanylformate (PubChem CID 90714758) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is [acetyl(ethyl)amino] methylsulfanylformate.

Molecular Properties

Compound Name[acetyl(ethyl)amino] methylsulfanylformate
PubChem CID90714758
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name[acetyl(ethyl)amino] methylsulfanylformate
SMILESCCN(OC(=O)SC)C(C)=O
InChIInChI=1S/C6H11NO3S/c1-4-7(5(2)8)10-6(9)11-3/h4H2,1-3H3
InChIKeyKPJVSHLUDDGBJR-UHFFFAOYSA-N
XLogP1.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;N,N-diethylacetamide
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Frequently Asked Questions

What is the IUPAC name of [acetyl(ethyl)amino] methylsulfanylformate?
The IUPAC name of [acetyl(ethyl)amino] methylsulfanylformate (CID 90714758) is [acetyl(ethyl)amino] methylsulfanylformate.
What is the SMILES notation for [acetyl(ethyl)amino] methylsulfanylformate?
The canonical SMILES for [acetyl(ethyl)amino] methylsulfanylformate is CCN(OC(=O)SC)C(C)=O.
What is the InChIKey of [acetyl(ethyl)amino] methylsulfanylformate?
The InChIKey is KPJVSHLUDDGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-4-7(5(2)8)10-6(9)11-3/h4H2,1-3H3.
What are the key properties of [acetyl(ethyl)amino] methylsulfanylformate?
[acetyl(ethyl)amino] methylsulfanylformate has a molecular weight of 177.22 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(ethyl)amino] methylsulfanylformate is sourced from PubChem (CID 90714758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).