2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C9H12F3N3O2S — CID 66152112

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(CO)cnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-15-6(3-16)2-13-8(15)18-4-7(17)14-5-9(10,11)12/h2,16H,3-5H2,1H3,(H,14,17)
InChIKeyLASCSBKRXRLLIA-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.68
Rot. Bonds5

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66152112) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66152112
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(CO)cnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-15-6(3-16)2-13-8(15)18-4-7(17)14-5-9(10,11)12/h2,16H,3-5H2,1H3,(H,14,17)
InChIKeyLASCSBKRXRLLIA-UHFFFAOYSA-N
XLogP0.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 66152112) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(CO)cnc1SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LASCSBKRXRLLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-15-6(3-16)2-13-8(15)18-4-7(17)14-5-9(10,11)12/h2,16H,3-5H2,1H3,(H,14,17).
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 283.28 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66152112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).