3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine

C11H24N2O2S — CID 79476664

IUPAC3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine
SMILESCCC(C)CN(CC)C1CS(=O)(=O)CC1N
InChIInChI=1S/C11H24N2O2S/c1-4-9(3)6-13(5-2)11-8-16(14,15)7-10(11)12/h9-11H,4-8,12H2,1-3H3
InChIKeyKVFICFVMFKUHOX-UHFFFAOYSA-N
MW248.39 g/mol
LogP0.48
Rot. Bonds5

About 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine

3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine (PubChem CID 79476664) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine
PubChem CID79476664
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine
SMILESCCC(C)CN(CC)C1CS(=O)(=O)CC1N
InChIInChI=1S/C11H24N2O2S/c1-4-9(3)6-13(5-2)11-8-16(14,15)7-10(11)12/h9-11H,4-8,12H2,1-3H3
InChIKeyKVFICFVMFKUHOX-UHFFFAOYSA-N
XLogP0.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine (CID 79476664) is 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine is CCC(C)CN(CC)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine?
The InChIKey is KVFICFVMFKUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-4-9(3)6-13(5-2)11-8-16(14,15)7-10(11)12/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine?
3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine has a molecular weight of 248.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-methylbutyl)-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 79476664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).