S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H11F2NO5S — CID 170822623

IUPACS-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F2NO5S/c1-5(15)20-4-10(16)11(17)6-2-7(12)8(13)3-9(6)14(18)19/h2-3,10-11,16-17H,4H2,1H3
InChIKeyDSEJAJXBFBNADO-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.55
Rot. Bonds5

About S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822623) has the molecular formula C11H11F2NO5S and a molecular weight of 307.27 g/mol. Its IUPAC name is S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822623
Molecular FormulaC11H11F2NO5S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC NameS-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F2NO5S/c1-5(15)20-4-10(16)11(17)6-2-7(12)8(13)3-9(6)14(18)19/h2-3,10-11,16-17H,4H2,1H3
InChIKeyDSEJAJXBFBNADO-UHFFFAOYSA-N
XLogP1.55
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.55
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-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779
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
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230

Frequently Asked Questions

What is the IUPAC name of S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822623) is S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is DSEJAJXBFBNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5S/c1-5(15)20-4-10(16)11(17)6-2-7(12)8(13)3-9(6)14(18)19/h2-3,10-11,16-17H,4H2,1H3.
What are the key properties of S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 307.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).