2-(diethylamino)-2-sulfanylideneacetic acid

C6H11NO2S — CID 87499901

IUPAC2-(diethylamino)-2-sulfanylideneacetic acid
SMILESCCN(CC)C(=S)C(=O)O
InChIInChI=1S/C6H11NO2S/c1-3-7(4-2)5(10)6(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKeyAFSFFZSTGSOIEK-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.74
Rot. Bonds2

About 2-(diethylamino)-2-sulfanylideneacetic acid

2-(diethylamino)-2-sulfanylideneacetic acid (PubChem CID 87499901) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-(diethylamino)-2-sulfanylideneacetic acid.

Molecular Properties

Compound Name2-(diethylamino)-2-sulfanylideneacetic acid
PubChem CID87499901
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name2-(diethylamino)-2-sulfanylideneacetic acid
SMILESCCN(CC)C(=S)C(=O)O
InChIInChI=1S/C6H11NO2S/c1-3-7(4-2)5(10)6(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKeyAFSFFZSTGSOIEK-UHFFFAOYSA-N
XLogP0.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-sulfanylideneacetic acid?
The IUPAC name of 2-(diethylamino)-2-sulfanylideneacetic acid (CID 87499901) is 2-(diethylamino)-2-sulfanylideneacetic acid.
What is the SMILES notation for 2-(diethylamino)-2-sulfanylideneacetic acid?
The canonical SMILES for 2-(diethylamino)-2-sulfanylideneacetic acid is CCN(CC)C(=S)C(=O)O.
What is the InChIKey of 2-(diethylamino)-2-sulfanylideneacetic acid?
The InChIKey is AFSFFZSTGSOIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-7(4-2)5(10)6(8)9/h3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-(diethylamino)-2-sulfanylideneacetic acid?
2-(diethylamino)-2-sulfanylideneacetic acid has a molecular weight of 161.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-sulfanylideneacetic acid is sourced from PubChem (CID 87499901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).