S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

C11H12N2O3S — CID 170821588

IUPACS-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccnc1C#N
InChIInChI=1S/C11H12N2O3S/c1-7(14)17-6-10(15)11(16)8-3-2-4-13-9(8)5-12/h2-4,10-11,15-16H,6H2,1H3
InChIKeyGSPQBTUVLUICKV-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.63
Rot. Bonds4

About S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821588) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821588
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC NameS-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccnc1C#N
InChIInChI=1S/C11H12N2O3S/c1-7(14)17-6-10(15)11(16)8-3-2-4-13-9(8)5-12/h2-4,10-11,15-16H,6H2,1H3
InChIKeyGSPQBTUVLUICKV-UHFFFAOYSA-N
XLogP0.63
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
CID 170819530
S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821404
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
3-(2-oxopropyl)pyridine-2-carbonitrile
CID 69171955
2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid
CID 83881858
S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822691
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
2-amino-2-(2-cyano-3-pyridinyl)acetic acid
CID 83874641

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821588) is S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccnc1C#N.
What is the InChIKey of S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is GSPQBTUVLUICKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-7(14)17-6-10(15)11(16)8-3-2-4-13-9(8)5-12/h2-4,10-11,15-16H,6H2,1H3.
What are the key properties of S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 252.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).