S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate

C13H14FNO3S — CID 170822347

IUPACS-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(CC#N)cc1F
InChIInChI=1S/C13H14FNO3S/c1-8(16)19-7-12(17)13(18)10-3-2-9(4-5-15)6-11(10)14/h2-3,6,12-13,17-18H,4,7H2,1H3
InChIKeyDAMUYSVOWUOMTD-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.57
Rot. Bonds5

About S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate

S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822347) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822347
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC NameS-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(CC#N)cc1F
InChIInChI=1S/C13H14FNO3S/c1-8(16)19-7-12(17)13(18)10-3-2-9(4-5-15)6-11(10)14/h2-3,6,12-13,17-18H,4,7H2,1H3
InChIKeyDAMUYSVOWUOMTD-UHFFFAOYSA-N
XLogP1.57
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] 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-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
CID 170820289
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
4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
CID 171899586
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate (CID 170822347) is S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(CC#N)cc1F.
What is the InChIKey of S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is DAMUYSVOWUOMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8(16)19-7-12(17)13(18)10-3-2-9(4-5-15)6-11(10)14/h2-3,6,12-13,17-18H,4,7H2,1H3.
What are the key properties of S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 283.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).