2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol

C13H16N2OS — CID 94689526

IUPAC2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol
SMILESCc1cccc(Cn2ccnc2SCCO)c1
InChIInChI=1S/C13H16N2OS/c1-11-3-2-4-12(9-11)10-15-6-5-14-13(15)17-8-7-16/h2-6,9,16H,7-8,10H2,1H3
InChIKeyCLYROWZEIIIDBV-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.32
Rot. Bonds5

About 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol

2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol (PubChem CID 94689526) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol
PubChem CID94689526
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol
SMILESCc1cccc(Cn2ccnc2SCCO)c1
InChIInChI=1S/C13H16N2OS/c1-11-3-2-4-12(9-11)10-15-6-5-14-13(15)17-8-7-16/h2-6,9,16H,7-8,10H2,1H3
InChIKeyCLYROWZEIIIDBV-UHFFFAOYSA-N
XLogP2.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylimidazol-2-yl)sulfanyl-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55868588
[1-[(3-methylphenyl)methyl]imidazol-2-yl]methanamine
CID 62221774
N-[[1-[(3-methylphenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 42818947
N-ethyl-1-[(3-methylphenyl)methyl]imidazol-2-amine
CID 106563268
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
1-[(3-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 113353800
2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylethanamine
CID 94686227
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylethanol
CID 82129265
N-(3-methoxypropyl)-1-[(3-methylphenyl)methyl]imidazol-2-amine
CID 106563262
[1-[(3-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66416443
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
3-[(2-tert-butylimidazol-1-yl)methyl]phenol
CID 82560371

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol (CID 94689526) is 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol is Cc1cccc(Cn2ccnc2SCCO)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol?
The InChIKey is CLYROWZEIIIDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-11-3-2-4-12(9-11)10-15-6-5-14-13(15)17-8-7-16/h2-6,9,16H,7-8,10H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol?
2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol has a molecular weight of 248.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol is sourced from PubChem (CID 94689526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).