S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate

C15H19FO4S — CID 170822741

IUPACS-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)ccc1OCC1CC1
InChIInChI=1S/C15H19FO4S/c1-9(17)21-8-13(18)15(19)12-6-11(16)4-5-14(12)20-7-10-2-3-10/h4-6,10,13,15,18-19H,2-3,7-8H2,1H3
InChIKeyLJGPBEQUBIWXPQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.29
Rot. Bonds7

About S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate

S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822741) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822741
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC NameS-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)ccc1OCC1CC1
InChIInChI=1S/C15H19FO4S/c1-9(17)21-8-13(18)15(19)12-6-11(16)4-5-14(12)20-7-10-2-3-10/h4-6,10,13,15,18-19H,2-3,7-8H2,1H3
InChIKeyLJGPBEQUBIWXPQ-UHFFFAOYSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[3-[2-(cyclopropylmethoxy)-5-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

2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479
methyl 2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2-hydroxyacetate
CID 117388561
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
2-[2-(cyclobutylmethoxy)-5-fluorophenyl]-2-hydroxyacetic acid
CID 117388525
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
(1S)-1-[2-(cyclopropylmethoxy)-4-fluorophenyl]ethanol
CID 78932472
3-[2-(cyclopropylmethoxy)-5-fluorophenyl]butan-1-amine
CID 117347326
S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822787
3-amino-3-[2-(cyclobutylmethoxy)-5-fluorophenyl]propanoic acid
CID 117421508
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
CID 171872620
1-[2-(cyclobutylmethoxy)-4-fluorophenyl]ethanol
CID 65459898

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate (CID 170822741) is S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(F)ccc1OCC1CC1.
What is the InChIKey of S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is LJGPBEQUBIWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-9(17)21-8-13(18)15(19)12-6-11(16)4-5-14(12)20-7-10-2-3-10/h4-6,10,13,15,18-19H,2-3,7-8H2,1H3.
What are the key properties of S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate?
S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 314.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).