1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

C13H13ClN2O2S — CID 2763899

IUPAC1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
SMILESCn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
InChIKeyLEOJWIQSSCPWPS-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.54
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone (PubChem CID 2763899) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
PubChem CID2763899
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
SMILESCn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
InChIKeyLEOJWIQSSCPWPS-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone (CID 2763899) is 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone is Cn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The InChIKey is LEOJWIQSSCPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone has a molecular weight of 296.78 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 2763899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).