1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone

C5H6N2OS — CID 55288236

IUPAC1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone
SMILESCC(=O)n1cc[nH]c1=S
InChIInChI=1S/C5H6N2OS/c1-4(8)7-3-2-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyADSMACMISLCNLG-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.21
Rot. Bonds

About 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone

1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone (PubChem CID 55288236) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone
PubChem CID55288236
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone
SMILESCC(=O)n1cc[nH]c1=S
InChIInChI=1S/C5H6N2OS/c1-4(8)7-3-2-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyADSMACMISLCNLG-UHFFFAOYSA-N
XLogP1.21
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone?
The IUPAC name of 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone (CID 55288236) is 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone?
The canonical SMILES for 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone is CC(=O)n1cc[nH]c1=S.
What is the InChIKey of 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone?
The InChIKey is ADSMACMISLCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-4(8)7-3-2-6-5(7)9/h2-3H,1H3,(H,6,9).
What are the key properties of 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone?
1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone has a molecular weight of 142.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1H-imidazol-3-yl)ethanone is sourced from PubChem (CID 55288236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).