3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

C13H22N2O2S — CID 155278544

IUPAC3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)c1c(NCCOCCN(C)C)c(=S)c1=O
InChIInChI=1S/C13H22N2O2S/c1-9(2)10-11(13(18)12(10)16)14-5-7-17-8-6-15(3)4/h9,14H,5-8H2,1-4H3
InChIKeyKQYNNFICHLSPRK-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.77
Rot. Bonds8

About 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155278544) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155278544
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)c1c(NCCOCCN(C)C)c(=S)c1=O
InChIInChI=1S/C13H22N2O2S/c1-9(2)10-11(13(18)12(10)16)14-5-7-17-8-6-15(3)4/h9,14H,5-8H2,1-4H3
InChIKeyKQYNNFICHLSPRK-UHFFFAOYSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (CID 155278544) is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is CC(C)c1c(NCCOCCN(C)C)c(=S)c1=O.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is KQYNNFICHLSPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)10-11(13(18)12(10)16)14-5-7-17-8-6-15(3)4/h9,14H,5-8H2,1-4H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 270.40 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155278544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).