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

C12H14FNO5S — CID 171876324

IUPACS-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H14FNO5S/c1-7(15)20-5-4-11(16)12(17)8-2-3-10(14(18)19)9(13)6-8/h2-3,6,11-12,16-17H,4-5H2,1H3
InChIKeyUKIUESSLYYHWAN-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.80
Rot. Bonds6

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

S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876324) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876324
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC NameS-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H14FNO5S/c1-7(15)20-5-4-11(16)12(17)8-2-3-10(14(18)19)9(13)6-8/h2-3,6,11-12,16-17H,4-5H2,1H3
InChIKeyUKIUESSLYYHWAN-UHFFFAOYSA-N
XLogP1.80
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.80
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-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(6-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876253
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
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
CID 171876863

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876324) is S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is UKIUESSLYYHWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-7(15)20-5-4-11(16)12(17)8-2-3-10(14(18)19)9(13)6-8/h2-3,6,11-12,16-17H,4-5H2,1H3.
What are the key properties of S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 303.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).