S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

C11H14FNO3S — CID 170821649

IUPACS-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cnc(F)cc1C
InChIInChI=1S/C11H14FNO3S/c1-6-3-10(12)13-4-8(6)11(16)9(15)5-17-7(2)14/h3-4,9,11,15-16H,5H2,1-2H3
InChIKeyOIMNEAPICJYPJX-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.20
Rot. Bonds4

About S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821649) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821649
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC NameS-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cnc(F)cc1C
InChIInChI=1S/C11H14FNO3S/c1-6-3-10(12)13-4-8(6)11(16)9(15)5-17-7(2)14/h3-4,9,11,15-16H,5H2,1-2H3
InChIKeyOIMNEAPICJYPJX-UHFFFAOYSA-N
XLogP1.20
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821649) is S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cnc(F)cc1C.
What is the InChIKey of S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is OIMNEAPICJYPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-6-3-10(12)13-4-8(6)11(16)9(15)5-17-7(2)14/h3-4,9,11,15-16H,5H2,1-2H3.
What are the key properties of S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 259.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).