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

C11H14FNO3S — CID 170821645

IUPACS-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1nc(C)ccc1F
InChIInChI=1S/C11H14FNO3S/c1-6-3-4-8(12)10(13-6)11(16)9(15)5-17-7(2)14/h3-4,9,11,15-16H,5H2,1-2H3
InChIKeyDOPYHUKTUBINNG-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.20
Rot. Bonds4

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

S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821645) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821645
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC NameS-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1nc(C)ccc1F
InChIInChI=1S/C11H14FNO3S/c1-6-3-4-8(12)10(13-6)11(16)9(15)5-17-7(2)14/h3-4,9,11,15-16H,5H2,1-2H3
InChIKeyDOPYHUKTUBINNG-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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutanamide
CID 171898885
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822007
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821404

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821645) is S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1nc(C)ccc1F.
What is the InChIKey of S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is DOPYHUKTUBINNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-6-3-4-8(12)10(13-6)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-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-fluoro-6-methyl-2-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-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).