S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate

C16H23NO3S — CID 170822758

IUPACS-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccccc1N1CCCCC1
InChIInChI=1S/C16H23NO3S/c1-12(18)21-11-15(19)16(20)13-7-3-4-8-14(13)17-9-5-2-6-10-17/h3-4,7-8,15-16,19-20H,2,5-6,9-11H2,1H3
InChIKeyZKIGEXKUNNWDIN-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.35
Rot. Bonds5

About S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate (PubChem CID 170822758) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate
PubChem CID170822758
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameS-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccccc1N1CCCCC1
InChIInChI=1S/C16H23NO3S/c1-12(18)21-11-15(19)16(20)13-7-3-4-8-14(13)17-9-5-2-6-10-17/h3-4,7-8,15-16,19-20H,2,5-6,9-11H2,1H3
InChIKeyZKIGEXKUNNWDIN-UHFFFAOYSA-N
XLogP2.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-1-(2-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 171859195
(1R)-1-(2-piperidin-1-ylphenyl)propan-1-ol
CID 103959701
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
N-[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]acetamide
CID 10589467
2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871499
1-[2-(azepan-1-yl)phenyl]ethanamine
CID 10680362
(1R)-1-[2-(azocan-1-yl)phenyl]ethanamine
CID 28801549
3-amino-3-(2-piperidin-1-ylphenyl)propanoic acid
CID 117374279
S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822714
S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
CID 170822166

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate (CID 170822758) is S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccccc1N1CCCCC1.
What is the InChIKey of S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate?
The InChIKey is ZKIGEXKUNNWDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(18)21-11-15(19)16(20)13-7-3-4-8-14(13)17-9-5-2-6-10-17/h3-4,7-8,15-16,19-20H,2,5-6,9-11H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate has a molecular weight of 309.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate is sourced from PubChem (CID 170822758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).