2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol

C13H16N2S2 — CID 116879336

IUPAC2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCCSc1ccc(-c2cnc(CCS)[nH]2)cc1
InChIInChI=1S/C13H16N2S2/c1-2-17-11-5-3-10(4-6-11)12-9-14-13(15-12)7-8-16/h3-6,9,16H,2,7-8H2,1H3,(H,14,15)
InChIKeyJWBDIGXELNAVAI-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.66
Rot. Bonds5

About 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol

2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol (PubChem CID 116879336) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol
PubChem CID116879336
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCCSc1ccc(-c2cnc(CCS)[nH]2)cc1
InChIInChI=1S/C13H16N2S2/c1-2-17-11-5-3-10(4-6-11)12-9-14-13(15-12)7-8-16/h3-6,9,16H,2,7-8H2,1H3,(H,14,15)
InChIKeyJWBDIGXELNAVAI-UHFFFAOYSA-N
XLogP3.66
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.66
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

5-(4-ethylsulfanylphenyl)-2-methoxy-1H-imidazole
CID 116883734
[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol
CID 116879210
[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]hydrazine
CID 116884155
2-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]ethanethiol
CID 116879281
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 116879340
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879358
5-(4-phenylphenyl)-2-(phenylsulfanylmethyl)-1H-imidazole
CID 11473346
5-(4-ethylsulfanylphenyl)-1H-pyrazole
CID 116869059
4-(2-ethylsulfanyl-1H-imidazol-5-yl)pyridine
CID 141114690
2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879331
2-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]ethanethiol
CID 116879359
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116879346

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol?
The IUPAC name of 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol (CID 116879336) is 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol.
What is the SMILES notation for 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol?
The canonical SMILES for 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol is CCSc1ccc(-c2cnc(CCS)[nH]2)cc1.
What is the InChIKey of 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol?
The InChIKey is JWBDIGXELNAVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-2-17-11-5-3-10(4-6-11)12-9-14-13(15-12)7-8-16/h3-6,9,16H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol?
2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol has a molecular weight of 264.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylsulfanylphenyl)-1H-imidazol-2-yl]ethanethiol is sourced from PubChem (CID 116879336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).