3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline

C13H17N3OS — CID 62409360

IUPAC3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline
SMILESCc1cc(SCCOc2cccc(N)c2)n(C)n1
InChIInChI=1S/C13H17N3OS/c1-10-8-13(16(2)15-10)18-7-6-17-12-5-3-4-11(14)9-12/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyPKVINLDRMDQKTK-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.48
Rot. Bonds5

About 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline

3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline (PubChem CID 62409360) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline
PubChem CID62409360
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline
SMILESCc1cc(SCCOc2cccc(N)c2)n(C)n1
InChIInChI=1S/C13H17N3OS/c1-10-8-13(16(2)15-10)18-7-6-17-12-5-3-4-11(14)9-12/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyPKVINLDRMDQKTK-UHFFFAOYSA-N
XLogP2.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
The IUPAC name of 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline (CID 62409360) is 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline.
What is the SMILES notation for 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
The canonical SMILES for 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline is Cc1cc(SCCOc2cccc(N)c2)n(C)n1.
What is the InChIKey of 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
The InChIKey is PKVINLDRMDQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-8-13(16(2)15-10)18-7-6-17-12-5-3-4-11(14)9-12/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline has a molecular weight of 263.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline is sourced from PubChem (CID 62409360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).