1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone

C13H14N2OS — CID 21193550

IUPAC1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCCc2cnc[nH]2)c1
InChIInChI=1S/C13H14N2OS/c1-10(16)11-3-2-4-13(7-11)17-6-5-12-8-14-9-15-12/h2-4,7-9H,5-6H2,1H3,(H,14,15)
InChIKeyIDGBUDQKSPAEKG-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone

1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone (PubChem CID 21193550) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone
PubChem CID21193550
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCCc2cnc[nH]2)c1
InChIInChI=1S/C13H14N2OS/c1-10(16)11-3-2-4-13(7-11)17-6-5-12-8-14-9-15-12/h2-4,7-9H,5-6H2,1H3,(H,14,15)
InChIKeyIDGBUDQKSPAEKG-UHFFFAOYSA-N
XLogP2.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1H-imidazol-4-yl)(phenyl)methanone
CID 556113
1-[3-(1H-imidazol-4-ylmethyl)phenyl]-3,3-dimethylbutan-1-one
CID 24825514
1-{4-[2-(1H-Imidazol-4-yl)-ethylsulfanyl]-phenyl}-ethanone
CID 44385102
4-[2-(3-Trifluoromethyl-phenylsulfanyl)-ethyl]-1H-imidazole
CID 11149952
4-[3-(3-Trifluoromethyl-phenylsulfanyl)-propyl]-1H-imidazole
CID 11185277
{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}[4-(methylthio)phenyl]methanone
CID 16188805
1-{4-[3-(1H-Imidazol-4-yl)-propylsulfanyl]-phenyl}-ethanone
CID 44385157
(1H-imidazol-4-yl)-p-tolyl-methanone
CID 4314124
2-(1H-imidazol-2-ylsulfanyl)-1-phenylethan-1-one
CID 71050851
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride
CID 90666276
5-[2-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole
CID 21193566
1-(4-Fluorophenyl)-2-(4-isopropyl-1H-imidazol-2-yl)ethanone
CID 22258231

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone (CID 21193550) is 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone is CC(=O)c1cccc(SCCc2cnc[nH]2)c1.
What is the InChIKey of 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone?
The InChIKey is IDGBUDQKSPAEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10(16)11-3-2-4-13(7-11)17-6-5-12-8-14-9-15-12/h2-4,7-9H,5-6H2,1H3,(H,14,15).
What are the key properties of 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone?
1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone has a molecular weight of 246.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1H-imidazol-5-yl)ethylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 21193550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).