[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol

C12H14N2OS — CID 116879145

IUPAC[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCOc1ccc(C)cc1-c1cnc(CS)[nH]1
InChIInChI=1S/C12H14N2OS/c1-8-3-4-11(15-2)9(5-8)10-6-13-12(7-16)14-10/h3-6,16H,7H2,1-2H3,(H,13,14)
InChIKeyLMLLJCWWCXRGIP-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.82
Rot. Bonds3

About [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol

[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol (PubChem CID 116879145) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol
PubChem CID116879145
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCOc1ccc(C)cc1-c1cnc(CS)[nH]1
InChIInChI=1S/C12H14N2OS/c1-8-3-4-11(15-2)9(5-8)10-6-13-12(7-16)14-10/h3-6,16H,7H2,1-2H3,(H,13,14)
InChIKeyLMLLJCWWCXRGIP-UHFFFAOYSA-N
XLogP2.82
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.82
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-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The IUPAC name of [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol (CID 116879145) is [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol.
What is the SMILES notation for [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The canonical SMILES for [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol is COc1ccc(C)cc1-c1cnc(CS)[nH]1.
What is the InChIKey of [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The InChIKey is LMLLJCWWCXRGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-3-4-11(15-2)9(5-8)10-6-13-12(7-16)14-10/h3-6,16H,7H2,1-2H3,(H,13,14).
What are the key properties of [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol?
[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol has a molecular weight of 234.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol is sourced from PubChem (CID 116879145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).