S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate

C9H15N3O3S — CID 170821449

IUPACS-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cn(C)nc1N
InChIInChI=1S/C9H15N3O3S/c1-5(13)16-4-7(14)8(15)6-3-12(2)11-9(6)10/h3,7-8,14-15H,4H2,1-2H3,(H2,10,11)
InChIKeyIRTDXGFLPYDJBW-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.32
Rot. Bonds4

About S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821449) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821449
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC NameS-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cn(C)nc1N
InChIInChI=1S/C9H15N3O3S/c1-5(13)16-4-7(14)8(15)6-3-12(2)11-9(6)10/h3,7-8,14-15H,4H2,1-2H3,(H2,10,11)
InChIKeyIRTDXGFLPYDJBW-UHFFFAOYSA-N
XLogP-0.32
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170821449) is S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cn(C)nc1N.
What is the InChIKey of S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is IRTDXGFLPYDJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5(13)16-4-7(14)8(15)6-3-12(2)11-9(6)10/h3,7-8,14-15H,4H2,1-2H3,(H2,10,11).
What are the key properties of S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 245.30 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).