ethyl N-(2-sulfonylethyl)carbamate

C5H9NO4S — CID 19025318

IUPACethyl N-(2-sulfonylethyl)carbamate
SMILESCCOC(=O)NCC=S(=O)=O
InChIInChI=1S/C5H9NO4S/c1-2-10-5(7)6-3-4-11(8)9/h4H,2-3H2,1H3,(H,6,7)
InChIKeyVHBXLZJBCODOOU-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.59
Rot. Bonds3

About ethyl N-(2-sulfonylethyl)carbamate

ethyl N-(2-sulfonylethyl)carbamate (PubChem CID 19025318) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is ethyl N-(2-sulfonylethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-sulfonylethyl)carbamate
PubChem CID19025318
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Nameethyl N-(2-sulfonylethyl)carbamate
SMILESCCOC(=O)NCC=S(=O)=O
InChIInChI=1S/C5H9NO4S/c1-2-10-5(7)6-3-4-11(8)9/h4H,2-3H2,1H3,(H,6,7)
InChIKeyVHBXLZJBCODOOU-UHFFFAOYSA-N
XLogP-0.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-sulfonylethyl)carbamate?
The IUPAC name of ethyl N-(2-sulfonylethyl)carbamate (CID 19025318) is ethyl N-(2-sulfonylethyl)carbamate.
What is the SMILES notation for ethyl N-(2-sulfonylethyl)carbamate?
The canonical SMILES for ethyl N-(2-sulfonylethyl)carbamate is CCOC(=O)NCC=S(=O)=O.
What is the InChIKey of ethyl N-(2-sulfonylethyl)carbamate?
The InChIKey is VHBXLZJBCODOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-2-10-5(7)6-3-4-11(8)9/h4H,2-3H2,1H3,(H,6,7).
What are the key properties of ethyl N-(2-sulfonylethyl)carbamate?
ethyl N-(2-sulfonylethyl)carbamate has a molecular weight of 179.20 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-sulfonylethyl)carbamate is sourced from PubChem (CID 19025318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).