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

C9H14N2O2S — CID 139376803

IUPAC3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(NCCOCCN)c(=S)c1=O
InChIInChI=1S/C9H14N2O2S/c1-6-7(9(14)8(6)12)11-3-5-13-4-2-10/h11H,2-5,10H2,1H3
InChIKeyXTIKDKFRXQHLJV-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.35
Rot. Bonds6

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

3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376803) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376803
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(NCCOCCN)c(=S)c1=O
InChIInChI=1S/C9H14N2O2S/c1-6-7(9(14)8(6)12)11-3-5-13-4-2-10/h11H,2-5,10H2,1H3
InChIKeyXTIKDKFRXQHLJV-UHFFFAOYSA-N
XLogP0.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
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-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376803) is 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is Cc1c(NCCOCCN)c(=S)c1=O.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is XTIKDKFRXQHLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6-7(9(14)8(6)12)11-3-5-13-4-2-10/h11H,2-5,10H2,1H3.
What are the key properties of 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 214.29 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).