1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine

C11H23NO2S — CID 83050384

IUPAC1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H23NO2S/c1-3-6-11(12-4-2)10-7-5-8-15(13,14)9-10/h10-12H,3-9H2,1-2H3
InChIKeyRTJNLFZXGMSKNZ-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.59
Rot. Bonds5

About 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine

1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine (PubChem CID 83050384) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
PubChem CID83050384
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H23NO2S/c1-3-6-11(12-4-2)10-7-5-8-15(13,14)9-10/h10-12H,3-9H2,1-2H3
InChIKeyRTJNLFZXGMSKNZ-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine (CID 83050384) is 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine is CCCC(NCC)C1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine?
The InChIKey is RTJNLFZXGMSKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-3-6-11(12-4-2)10-7-5-8-15(13,14)9-10/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine?
1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine has a molecular weight of 233.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 83050384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).