[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol

C11H10ClFN2S — CID 116879266

IUPAC[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCc1cc(Cl)c(-c2cnc(CS)[nH]2)cc1F
InChIInChI=1S/C11H10ClFN2S/c1-6-2-8(12)7(3-9(6)13)10-4-14-11(5-16)15-10/h2-4,16H,5H2,1H3,(H,14,15)
InChIKeyXVEHSKJLIFIPRI-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.61
Rot. Bonds2

About [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol

[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol (PubChem CID 116879266) has the molecular formula C11H10ClFN2S and a molecular weight of 256.73 g/mol. Its IUPAC name is [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol
PubChem CID116879266
Molecular FormulaC11H10ClFN2S
Molecular Weight256.73 g/mol
Exact Mass256.02
IUPAC Name[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCc1cc(Cl)c(-c2cnc(CS)[nH]2)cc1F
InChIInChI=1S/C11H10ClFN2S/c1-6-2-8(12)7(3-9(6)13)10-4-14-11(5-16)15-10/h2-4,16H,5H2,1H3,(H,14,15)
InChIKeyXVEHSKJLIFIPRI-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The IUPAC name of [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol (CID 116879266) is [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol.
What is the SMILES notation for [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The canonical SMILES for [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol is Cc1cc(Cl)c(-c2cnc(CS)[nH]2)cc1F.
What is the InChIKey of [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The InChIKey is XVEHSKJLIFIPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2S/c1-6-2-8(12)7(3-9(6)13)10-4-14-11(5-16)15-10/h2-4,16H,5H2,1H3,(H,14,15).
What are the key properties of [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol?
[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol has a molecular weight of 256.73 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol is sourced from PubChem (CID 116879266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).