S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H12FNO5S — CID 170822378

IUPACS-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5S/c1-6(14)19-5-10(15)11(16)8-4-7(12)2-3-9(8)13(17)18/h2-4,10-11,15-16H,5H2,1H3
InChIKeyVTQSUXBECGTTNR-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.41
Rot. Bonds5

About S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822378) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822378
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC NameS-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5S/c1-6(14)19-5-10(15)11(16)8-4-7(12)2-3-9(8)13(17)18/h2-4,10-11,15-16H,5H2,1H3
InChIKeyVTQSUXBECGTTNR-UHFFFAOYSA-N
XLogP1.41
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822741
S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate
CID 170822580
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822378) is S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is VTQSUXBECGTTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-6(14)19-5-10(15)11(16)8-4-7(12)2-3-9(8)13(17)18/h2-4,10-11,15-16H,5H2,1H3.
What are the key properties of S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 289.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).