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

C11H18N2O2S — CID 139376757

IUPAC3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(NCCOCCN(C)C)c(=S)c1=O
InChIInChI=1S/C11H18N2O2S/c1-8-9(11(16)10(8)14)12-4-6-15-7-5-13(2)3/h12H,4-7H2,1-3H3
InChIKeyYTQMUDHXHJNRRH-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.95
Rot. Bonds7

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

3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376757) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376757
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(NCCOCCN(C)C)c(=S)c1=O
InChIInChI=1S/C11H18N2O2S/c1-8-9(11(16)10(8)14)12-4-6-15-7-5-13(2)3/h12H,4-7H2,1-3H3
InChIKeyYTQMUDHXHJNRRH-UHFFFAOYSA-N
XLogP0.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.95
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-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376757) is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is Cc1c(NCCOCCN(C)C)c(=S)c1=O.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is YTQMUDHXHJNRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8-9(11(16)10(8)14)12-4-6-15-7-5-13(2)3/h12H,4-7H2,1-3H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 242.34 g/mol, XLogP of 0.95, 7 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-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).