S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate

C12H20N2O3S — CID 170823304

IUPACS-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate
SMILESCCCn1ncc(C(O)C(O)CSC(C)=O)c1C
InChIInChI=1S/C12H20N2O3S/c1-4-5-14-8(2)10(6-13-14)12(17)11(16)7-18-9(3)15/h6,11-12,16-17H,4-5,7H2,1-3H3
InChIKeyALANMMIGTZYKJY-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.28
Rot. Bonds6

About S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate (PubChem CID 170823304) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate
PubChem CID170823304
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameS-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate
SMILESCCCn1ncc(C(O)C(O)CSC(C)=O)c1C
InChIInChI=1S/C12H20N2O3S/c1-4-5-14-8(2)10(6-13-14)12(17)11(16)7-18-9(3)15/h6,11-12,16-17H,4-5,7H2,1-3H3
InChIKeyALANMMIGTZYKJY-UHFFFAOYSA-N
XLogP1.28
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate (CID 170823304) is S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate is CCCn1ncc(C(O)C(O)CSC(C)=O)c1C.
What is the InChIKey of S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate?
The InChIKey is ALANMMIGTZYKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-5-14-8(2)10(6-13-14)12(17)11(16)7-18-9(3)15/h6,11-12,16-17H,4-5,7H2,1-3H3.
What are the key properties of S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate has a molecular weight of 272.37 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl] ethanethioate is sourced from PubChem (CID 170823304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).