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

C11H14FNO3S — CID 170821639

IUPACS-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(F)cc1N
InChIInChI=1S/C11H14FNO3S/c1-6(14)17-5-10(15)11(16)8-3-2-7(12)4-9(8)13/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyBBQNZVMFRVAPDQ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.08
Rot. Bonds4

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

S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821639) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821639
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC NameS-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(F)cc1N
InChIInChI=1S/C11H14FNO3S/c1-6(14)17-5-10(15)11(16)8-3-2-7(12)4-9(8)13/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyBBQNZVMFRVAPDQ-UHFFFAOYSA-N
XLogP1.08
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050
S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822007
S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[3-[3-amino-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822587

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821639) is S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(F)cc1N.
What is the InChIKey of S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is BBQNZVMFRVAPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-6(14)17-5-10(15)11(16)8-3-2-7(12)4-9(8)13/h2-4,10-11,15-16H,5,13H2,1H3.
What are the key properties of S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 259.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).