2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid

C5H6N2O2S — CID 87554951

IUPAC2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid
SMILESO=C(O)CN1CC=NC1=S
InChIInChI=1S/C5H6N2O2S/c8-4(9)3-7-2-1-6-5(7)10/h1H,2-3H2,(H,8,9)
InChIKeyFZTXGOSRSKGWMW-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.26
Rot. Bonds2

About 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid

2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid (PubChem CID 87554951) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid
PubChem CID87554951
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid
SMILESO=C(O)CN1CC=NC1=S
InChIInChI=1S/C5H6N2O2S/c8-4(9)3-7-2-1-6-5(7)10/h1H,2-3H2,(H,8,9)
InChIKeyFZTXGOSRSKGWMW-UHFFFAOYSA-N
XLogP-0.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.26
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-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid (CID 87554951) is 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid is O=C(O)CN1CC=NC1=S.
What is the InChIKey of 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid?
The InChIKey is FZTXGOSRSKGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c8-4(9)3-7-2-1-6-5(7)10/h1H,2-3H2,(H,8,9).
What are the key properties of 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid?
2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid has a molecular weight of 158.18 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-4H-imidazol-3-yl)acetic acid is sourced from PubChem (CID 87554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).