2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone

C14H16N2O2S — CID 111825191

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C14H16N2O2S/c1-10-5-3-4-6-12(10)13(18)9-19-14-15-7-11(8-17)16(14)2/h3-7,17H,8-9H2,1-2H3
InChIKeyKOSOVNXFYPEFHR-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.20
Rot. Bonds5

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone (PubChem CID 111825191) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
PubChem CID111825191
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C14H16N2O2S/c1-10-5-3-4-6-12(10)13(18)9-19-14-15-7-11(8-17)16(14)2/h3-7,17H,8-9H2,1-2H3
InChIKeyKOSOVNXFYPEFHR-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone (CID 111825191) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CSc1ncc(CO)n1C.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone?
The InChIKey is KOSOVNXFYPEFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-5-3-4-6-12(10)13(18)9-19-14-15-7-11(8-17)16(14)2/h3-7,17H,8-9H2,1-2H3.
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone has a molecular weight of 276.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 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-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 111825191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).