2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid

C5H3F3N2O2S — CID 82394441

IUPAC2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1(3(11)12)9-4(13)10-2/h(H,11,12)(H2,9,10,13)
InChIKeySAEMACYTFRWBHH-UHFFFAOYSA-N
MW212.15 g/mol
LogP1.79
Rot. Bonds1

About 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid

2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 82394441) has the molecular formula C5H3F3N2O2S and a molecular weight of 212.15 g/mol. Its IUPAC name is 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID82394441
Molecular FormulaC5H3F3N2O2S
Molecular Weight212.15 g/mol
Exact Mass211.99
IUPAC Name2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1(3(11)12)9-4(13)10-2/h(H,11,12)(H2,9,10,13)
InChIKeySAEMACYTFRWBHH-UHFFFAOYSA-N
XLogP1.79
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.15
LogP ≤ 51.79
H-Bond Donors ≤ 53
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-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid (CID 82394441) is 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid is O=C(O)c1[nH]c(=S)[nH]c1C(F)(F)F.
What is the InChIKey of 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is SAEMACYTFRWBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1(3(11)12)9-4(13)10-2/h(H,11,12)(H2,9,10,13).
What are the key properties of 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid?
2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 212.15 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 82394441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).