2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone

C11H10N2OS — CID 71050851

IUPAC2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone
SMILESO=C(CSc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C11H10N2OS/c14-10(9-4-2-1-3-5-9)8-15-11-12-6-7-13-11/h1-7H,8H2,(H,12,13)
InChIKeyCEDDMTUHVWGQAC-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.38
Rot. Bonds4

About 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone

2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone (PubChem CID 71050851) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone
PubChem CID71050851
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone
SMILESO=C(CSc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C11H10N2OS/c14-10(9-4-2-1-3-5-9)8-15-11-12-6-7-13-11/h1-7H,8H2,(H,12,13)
InChIKeyCEDDMTUHVWGQAC-UHFFFAOYSA-N
XLogP2.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone (CID 71050851) is 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone is O=C(CSc1ncc[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone?
The InChIKey is CEDDMTUHVWGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10(9-4-2-1-3-5-9)8-15-11-12-6-7-13-11/h1-7H,8H2,(H,12,13).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone?
2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone has a molecular weight of 218.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-1-phenylethanone is sourced from PubChem (CID 71050851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).