ethyl N-ethoxycarbonyl-N-sulfanylcarbamate

C6H11NO4S — CID 88818897

IUPACethyl N-ethoxycarbonyl-N-sulfanylcarbamate
SMILESCCOC(=O)N(S)C(=O)OCC
InChIInChI=1S/C6H11NO4S/c1-3-10-5(8)7(12)6(9)11-4-2/h12H,3-4H2,1-2H3
InChIKeyKMYURXJNUDMKNJ-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.45
Rot. Bonds2

About ethyl N-ethoxycarbonyl-N-sulfanylcarbamate

ethyl N-ethoxycarbonyl-N-sulfanylcarbamate (PubChem CID 88818897) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-N-sulfanylcarbamate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-N-sulfanylcarbamate
PubChem CID88818897
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Nameethyl N-ethoxycarbonyl-N-sulfanylcarbamate
SMILESCCOC(=O)N(S)C(=O)OCC
InChIInChI=1S/C6H11NO4S/c1-3-10-5(8)7(12)6(9)11-4-2/h12H,3-4H2,1-2H3
InChIKeyKMYURXJNUDMKNJ-UHFFFAOYSA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonyl-N-sulfanylcarbamate?
The IUPAC name of ethyl N-ethoxycarbonyl-N-sulfanylcarbamate (CID 88818897) is ethyl N-ethoxycarbonyl-N-sulfanylcarbamate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-N-sulfanylcarbamate?
The canonical SMILES for ethyl N-ethoxycarbonyl-N-sulfanylcarbamate is CCOC(=O)N(S)C(=O)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-N-sulfanylcarbamate?
The InChIKey is KMYURXJNUDMKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3-10-5(8)7(12)6(9)11-4-2/h12H,3-4H2,1-2H3.
What are the key properties of ethyl N-ethoxycarbonyl-N-sulfanylcarbamate?
ethyl N-ethoxycarbonyl-N-sulfanylcarbamate has a molecular weight of 193.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-N-sulfanylcarbamate is sourced from PubChem (CID 88818897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).