[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol

C12H13ClN2OS — CID 116879196

IUPAC[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCOc1c(C)cc(Cl)cc1-c1cnc(CS)[nH]1
InChIInChI=1S/C12H13ClN2OS/c1-7-3-8(13)4-9(12(7)16-2)10-5-14-11(6-17)15-10/h3-5,17H,6H2,1-2H3,(H,14,15)
InChIKeyUCVOCFAXXCJNNI-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.48
Rot. Bonds3

About [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol

[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol (PubChem CID 116879196) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol
PubChem CID116879196
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol
SMILESCOc1c(C)cc(Cl)cc1-c1cnc(CS)[nH]1
InChIInChI=1S/C12H13ClN2OS/c1-7-3-8(13)4-9(12(7)16-2)10-5-14-11(6-17)15-10/h3-5,17H,6H2,1-2H3,(H,14,15)
InChIKeyUCVOCFAXXCJNNI-UHFFFAOYSA-N
XLogP3.48
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.48
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-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol
CID 116879266
2-(chloromethyl)-5-(4-methoxy-2,3,5-trimethylphenyl)-1H-imidazole
CID 116878079
[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol
CID 116879145
1-[5-(2-methoxy-3,5-dimethylphenyl)-1H-imidazol-2-yl]propan-2-one
CID 116880808
5-(5-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole
CID 116869044
5-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-1H-imidazole
CID 18755567
2-[5-(4-methoxy-2,3,5-trimethylphenyl)-1H-imidazol-2-yl]ethanamine
CID 82301218
[6-(5-chloro-2-methoxy-3-methylphenyl)pyridazin-3-yl]methanamine
CID 82303524
6-(5-chloro-2-methoxy-3-methylphenyl)-1,2,4-triazin-5-amine
CID 116823026
2-benzyl-5-(2,5-dichlorophenyl)-1H-imidazole
CID 141255834
2-chloro-5-(5-chloro-4-methoxy-2-methylphenyl)-1H-imidazole
CID 116884397
2-[5-(5-chloro-2-methoxy-4-methylphenyl)-1H-imidazol-2-yl]ethanamine
CID 82304273

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The IUPAC name of [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol (CID 116879196) is [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol.
What is the SMILES notation for [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The canonical SMILES for [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol is COc1c(C)cc(Cl)cc1-c1cnc(CS)[nH]1.
What is the InChIKey of [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol?
The InChIKey is UCVOCFAXXCJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-3-8(13)4-9(12(7)16-2)10-5-14-11(6-17)15-10/h3-5,17H,6H2,1-2H3,(H,14,15).
What are the key properties of [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol?
[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol has a molecular weight of 268.77 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol is sourced from PubChem (CID 116879196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).