N-ethoxy-1-oxothian-4-amine

C7H15NO2S — CID 82708903

IUPACN-ethoxy-1-oxothian-4-amine
SMILESCCONC1CCS(=O)CC1
InChIInChI=1S/C7H15NO2S/c1-2-10-8-7-3-5-11(9)6-4-7/h7-8H,2-6H2,1H3
InChIKeyKUFNFSZGVMKLEO-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.44
Rot. Bonds3

About N-ethoxy-1-oxothian-4-amine

N-ethoxy-1-oxothian-4-amine (PubChem CID 82708903) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is N-ethoxy-1-oxothian-4-amine.

Molecular Properties

Compound NameN-ethoxy-1-oxothian-4-amine
PubChem CID82708903
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC NameN-ethoxy-1-oxothian-4-amine
SMILESCCONC1CCS(=O)CC1
InChIInChI=1S/C7H15NO2S/c1-2-10-8-7-3-5-11(9)6-4-7/h7-8H,2-6H2,1H3
InChIKeyKUFNFSZGVMKLEO-UHFFFAOYSA-N
XLogP0.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-oxothian-4-amine?
The IUPAC name of N-ethoxy-1-oxothian-4-amine (CID 82708903) is N-ethoxy-1-oxothian-4-amine.
What is the SMILES notation for N-ethoxy-1-oxothian-4-amine?
The canonical SMILES for N-ethoxy-1-oxothian-4-amine is CCONC1CCS(=O)CC1.
What is the InChIKey of N-ethoxy-1-oxothian-4-amine?
The InChIKey is KUFNFSZGVMKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-2-10-8-7-3-5-11(9)6-4-7/h7-8H,2-6H2,1H3.
What are the key properties of N-ethoxy-1-oxothian-4-amine?
N-ethoxy-1-oxothian-4-amine has a molecular weight of 177.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-oxothian-4-amine is sourced from PubChem (CID 82708903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).