[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol

C13H16N2OS — CID 82159588

IUPAC[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1ccc(-c2cc(CS)nn2C)cc1C
InChIInChI=1S/C13H16N2OS/c1-9-6-10(4-5-13(9)16-3)12-7-11(8-17)14-15(12)2/h4-7,17H,8H2,1-3H3
InChIKeyOWVMMJHDXKXSJQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds3

About [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol

[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol (PubChem CID 82159588) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
PubChem CID82159588
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1ccc(-c2cc(CS)nn2C)cc1C
InChIInChI=1S/C13H16N2OS/c1-9-6-10(4-5-13(9)16-3)12-7-11(8-17)14-15(12)2/h4-7,17H,8H2,1-3H3
InChIKeyOWVMMJHDXKXSJQ-UHFFFAOYSA-N
XLogP2.83
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
The IUPAC name of [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol (CID 82159588) is [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol.
What is the SMILES notation for [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
The canonical SMILES for [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol is COc1ccc(-c2cc(CS)nn2C)cc1C.
What is the InChIKey of [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
The InChIKey is OWVMMJHDXKXSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-6-10(4-5-13(9)16-3)12-7-11(8-17)14-15(12)2/h4-7,17H,8H2,1-3H3.
What are the key properties of [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol has a molecular weight of 248.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol is sourced from PubChem (CID 82159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).