2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol

C11H12N2OS — CID 171086483

IUPAC2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol
SMILESCOc1c(S)cccc1-c1cnn(C)c1
InChIInChI=1S/C11H12N2OS/c1-13-7-8(6-12-13)9-4-3-5-10(15)11(9)14-2/h3-7,15H,1-2H3
InChIKeyUAFWAECFPULIHZ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.38
Rot. Bonds2

About 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol

2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol (PubChem CID 171086483) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol.

Molecular Properties

Compound Name2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol
PubChem CID171086483
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol
SMILESCOc1c(S)cccc1-c1cnn(C)c1
InChIInChI=1S/C11H12N2OS/c1-13-7-8(6-12-13)9-4-3-5-10(15)11(9)14-2/h3-7,15H,1-2H3
InChIKeyUAFWAECFPULIHZ-UHFFFAOYSA-N
XLogP2.38
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.38
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 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol?
The IUPAC name of 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol (CID 171086483) is 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol.
What is the SMILES notation for 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol?
The canonical SMILES for 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol is COc1c(S)cccc1-c1cnn(C)c1.
What is the InChIKey of 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol?
The InChIKey is UAFWAECFPULIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-13-7-8(6-12-13)9-4-3-5-10(15)11(9)14-2/h3-7,15H,1-2H3.
What are the key properties of 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol?
2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol has a molecular weight of 220.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol is sourced from PubChem (CID 171086483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).