S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate

C14H15NO3S — CID 170822150

IUPACS-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2ccccc2n1
InChIInChI=1S/C14H15NO3S/c1-9(16)19-8-13(17)14(18)12-7-6-10-4-2-3-5-11(10)15-12/h2-7,13-14,17-18H,8H2,1H3
InChIKeySYSWCMPUCADRKM-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.91
Rot. Bonds4

About S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate

S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate (PubChem CID 170822150) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate.

Molecular Properties

Compound NameS-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
PubChem CID170822150
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC NameS-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2ccccc2n1
InChIInChI=1S/C14H15NO3S/c1-9(16)19-8-13(17)14(18)12-7-6-10-4-2-3-5-11(10)15-12/h2-7,13-14,17-18H,8H2,1H3
InChIKeySYSWCMPUCADRKM-UHFFFAOYSA-N
XLogP1.91
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.91
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

4-amino-1-quinolin-2-ylbutane-1,2-diol
CID 171881473
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821935
S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822663
3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
CID 171901182
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate
CID 170821715
2-amino-1-quinolin-2-ylbutan-1-ol
CID 64955097
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821645
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
3-amino-2,2-dimethyl-1-quinolin-2-ylpropan-1-ol
CID 79125016

Frequently Asked Questions

What is the IUPAC name of S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate?
The IUPAC name of S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate (CID 170822150) is S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate.
What is the SMILES notation for S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate?
The canonical SMILES for S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate is CC(=O)SCC(O)C(O)c1ccc2ccccc2n1.
What is the InChIKey of S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate?
The InChIKey is SYSWCMPUCADRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(16)19-8-13(17)14(18)12-7-6-10-4-2-3-5-11(10)15-12/h2-7,13-14,17-18H,8H2,1H3.
What are the key properties of S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate?
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate has a molecular weight of 277.35 g/mol, XLogP of 1.91, 4 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-quinolin-2-ylpropyl) ethanethioate is sourced from PubChem (CID 170822150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).