2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol

C12H14N2OS — CID 116879358

IUPAC2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCOc1cccc(-c2cnc(CCS)[nH]2)c1
InChIInChI=1S/C12H14N2OS/c1-15-10-4-2-3-9(7-10)11-8-13-12(14-11)5-6-16/h2-4,7-8,16H,5-6H2,1H3,(H,13,14)
InChIKeySZEQZOLOQMYMGL-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.56
Rot. Bonds4

About 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol

2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol (PubChem CID 116879358) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol
PubChem CID116879358
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCOc1cccc(-c2cnc(CCS)[nH]2)c1
InChIInChI=1S/C12H14N2OS/c1-15-10-4-2-3-9(7-10)11-8-13-12(14-11)5-6-16/h2-4,7-8,16H,5-6H2,1H3,(H,13,14)
InChIKeySZEQZOLOQMYMGL-UHFFFAOYSA-N
XLogP2.56
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]hexan-1-amine
CID 43651783
3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60851877
5-(3-methoxyphenyl)-2-propan-2-yl-1H-imidazole
CID 166267490
4-[[5-(3-methoxyphenyl)-1H-imidazol-2-yl]methyl]piperidine
CID 61030336
2-(1H-imidazol-2-yl)-5-(3-methoxyphenyl)-1H-imidazole
CID 19696853
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 116876810
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pentan-1-amine
CID 65230758
2-amino-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881507
ethyl 5-(3-methoxyphenyl)-1H-imidazole-2-carboxylate
CID 116883542
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 116879340
2-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]ethanethiol
CID 116879281
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pentan-2-amine
CID 60846812

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol?
The IUPAC name of 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol (CID 116879358) is 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol is COc1cccc(-c2cnc(CCS)[nH]2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol?
The InChIKey is SZEQZOLOQMYMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-15-10-4-2-3-9(7-10)11-8-13-12(14-11)5-6-16/h2-4,7-8,16H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol?
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol has a molecular weight of 234.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol is sourced from PubChem (CID 116879358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).