2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine

C9H19N3OS — CID 139373852

IUPAC2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine
SMILESCS(C)(C)CCOCn1nccc1N
InChIInChI=1S/C9H19N3OS/c1-14(2,3)7-6-13-8-12-9(10)4-5-11-12/h4-5H,6-8,10H2,1-3H3
InChIKeyZDNCPYPODAGBJK-UHFFFAOYSA-N
MW217.34 g/mol
LogP1.13
Rot. Bonds5

About 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine

2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine (PubChem CID 139373852) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine.

Molecular Properties

Compound Name2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine
PubChem CID139373852
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine
SMILESCS(C)(C)CCOCn1nccc1N
InChIInChI=1S/C9H19N3OS/c1-14(2,3)7-6-13-8-12-9(10)4-5-11-12/h4-5H,6-8,10H2,1-3H3
InChIKeyZDNCPYPODAGBJK-UHFFFAOYSA-N
XLogP1.13
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine?
The IUPAC name of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine (CID 139373852) is 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine.
What is the SMILES notation for 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine?
The canonical SMILES for 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine is CS(C)(C)CCOCn1nccc1N.
What is the InChIKey of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine?
The InChIKey is ZDNCPYPODAGBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-14(2,3)7-6-13-8-12-9(10)4-5-11-12/h4-5H,6-8,10H2,1-3H3.
What are the key properties of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine?
2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine has a molecular weight of 217.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-3-amine is sourced from PubChem (CID 139373852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).