[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol

C11H12N2S2 — CID 116879210

IUPAC[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCSc1ccc(-c2cnc(CS)[nH]2)cc1
InChIInChI=1S/C11H12N2S2/c1-15-9-4-2-8(3-5-9)10-6-12-11(7-14)13-10/h2-6,14H,7H2,1H3,(H,12,13)
InChIKeyBCGABVNXZOATJT-UHFFFAOYSA-N
MW236.37 g/mol
LogP3.23
Rot. Bonds3

About [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol

[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol (PubChem CID 116879210) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol
PubChem CID116879210
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Name[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCSc1ccc(-c2cnc(CS)[nH]2)cc1
InChIInChI=1S/C11H12N2S2/c1-15-9-4-2-8(3-5-9)10-6-12-11(7-14)13-10/h2-6,14H,7H2,1H3,(H,12,13)
InChIKeyBCGABVNXZOATJT-UHFFFAOYSA-N
XLogP3.23
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol?
The IUPAC name of [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol (CID 116879210) is [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol.
What is the SMILES notation for [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol?
The canonical SMILES for [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol is CSc1ccc(-c2cnc(CS)[nH]2)cc1.
What is the InChIKey of [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol?
The InChIKey is BCGABVNXZOATJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c1-15-9-4-2-8(3-5-9)10-6-12-11(7-14)13-10/h2-6,14H,7H2,1H3,(H,12,13).
What are the key properties of [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol?
[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol has a molecular weight of 236.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methanethiol is sourced from PubChem (CID 116879210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).