S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate

C12H17FN2O3S — CID 171875848

IUPACS-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(NN)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-7(16)19-5-4-11(17)12(18)8-2-3-10(15-14)9(13)6-8/h2-3,6,11-12,15,17-18H,4-5,14H2,1H3
InChIKeyBIONUSUFUWHMPQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.18
Rot. Bonds6

About S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875848) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875848
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC NameS-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(NN)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-7(16)19-5-4-11(17)12(18)8-2-3-10(15-14)9(13)6-8/h2-3,6,11-12,15,17-18H,4-5,14H2,1H3
InChIKeyBIONUSUFUWHMPQ-UHFFFAOYSA-N
XLogP1.18
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-fluoro-4-hydrazinylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830022
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
1-(3-fluoro-4-hydrazinylphenyl)-3-(methylamino)propane-1,2-diol
CID 171857917
1-(3-fluoro-4-hydrazinylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819840
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
CID 171876740
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875848) is S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(NN)c(F)c1.
What is the InChIKey of S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is BIONUSUFUWHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-7(16)19-5-4-11(17)12(18)8-2-3-10(15-14)9(13)6-8/h2-3,6,11-12,15,17-18H,4-5,14H2,1H3.
What are the key properties of S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 288.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).