2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine

C9H17N3OS — CID 81188172

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine
SMILESCc1cc(CS(=O)C(C)CN)n(C)n1
InChIInChI=1S/C9H17N3OS/c1-7-4-9(12(3)11-7)6-14(13)8(2)5-10/h4,8H,5-6,10H2,1-3H3
InChIKeyBJOYNADVYUPTJN-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.32
Rot. Bonds4

About 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine

2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine (PubChem CID 81188172) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine
PubChem CID81188172
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine
SMILESCc1cc(CS(=O)C(C)CN)n(C)n1
InChIInChI=1S/C9H17N3OS/c1-7-4-9(12(3)11-7)6-14(13)8(2)5-10/h4,8H,5-6,10H2,1-3H3
InChIKeyBJOYNADVYUPTJN-UHFFFAOYSA-N
XLogP0.32
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine (CID 81188172) is 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine is Cc1cc(CS(=O)C(C)CN)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine?
The InChIKey is BJOYNADVYUPTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7-4-9(12(3)11-7)6-14(13)8(2)5-10/h4,8H,5-6,10H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine?
2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine has a molecular weight of 215.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 81188172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).