N-ethoxy-1,1-dioxothian-4-amine

C7H15NO3S — CID 82709667

IUPACN-ethoxy-1,1-dioxothian-4-amine
SMILESCCONC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO3S/c1-2-11-8-7-3-5-12(9,10)6-4-7/h7-8H,2-6H2,1H3
InChIKeyCHAIJTHJJSGMCW-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.10
Rot. Bonds3

About N-ethoxy-1,1-dioxothian-4-amine

N-ethoxy-1,1-dioxothian-4-amine (PubChem CID 82709667) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is N-ethoxy-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-ethoxy-1,1-dioxothian-4-amine
PubChem CID82709667
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC NameN-ethoxy-1,1-dioxothian-4-amine
SMILESCCONC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO3S/c1-2-11-8-7-3-5-12(9,10)6-4-7/h7-8H,2-6H2,1H3
InChIKeyCHAIJTHJJSGMCW-UHFFFAOYSA-N
XLogP0.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1,1-dioxothian-4-amine?
The IUPAC name of N-ethoxy-1,1-dioxothian-4-amine (CID 82709667) is N-ethoxy-1,1-dioxothian-4-amine.
What is the SMILES notation for N-ethoxy-1,1-dioxothian-4-amine?
The canonical SMILES for N-ethoxy-1,1-dioxothian-4-amine is CCONC1CCS(=O)(=O)CC1.
What is the InChIKey of N-ethoxy-1,1-dioxothian-4-amine?
The InChIKey is CHAIJTHJJSGMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-11-8-7-3-5-12(9,10)6-4-7/h7-8H,2-6H2,1H3.
What are the key properties of N-ethoxy-1,1-dioxothian-4-amine?
N-ethoxy-1,1-dioxothian-4-amine has a molecular weight of 193.27 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1,1-dioxothian-4-amine is sourced from PubChem (CID 82709667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).