S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

C12H16FNO3S — CID 171875594

IUPACS-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ncc(F)cc1C
InChIInChI=1S/C12H16FNO3S/c1-7-5-9(13)6-14-11(7)12(17)10(16)3-4-18-8(2)15/h5-6,10,12,16-17H,3-4H2,1-2H3
InChIKeyZPZUKZAOLODCSX-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.59
Rot. Bonds5

About S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875594) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875594
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC NameS-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ncc(F)cc1C
InChIInChI=1S/C12H16FNO3S/c1-7-5-9(13)6-14-11(7)12(17)10(16)3-4-18-8(2)15/h5-6,10,12,16-17H,3-4H2,1-2H3
InChIKeyZPZUKZAOLODCSX-UHFFFAOYSA-N
XLogP1.59
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875558
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900676
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
CID 171876810
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875594) is S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ncc(F)cc1C.
What is the InChIKey of S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is ZPZUKZAOLODCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-7-5-9(13)6-14-11(7)12(17)10(16)3-4-18-8(2)15/h5-6,10,12,16-17H,3-4H2,1-2H3.
What are the key properties of S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 273.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).