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

C12H11F2NO3S — CID 170480778

IUPACS-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2NO3S/c1-8(16)19-5-3-2-4-9-6-10(13)11(14)7-12(9)15(17)18/h2,4,6-7H,3,5H2,1H3
InChIKeyDMSRKCJXGQVZLF-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.56
Rot. Bonds5

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

S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate (PubChem CID 170480778) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
PubChem CID170480778
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC NameS-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2NO3S/c1-8(16)19-5-3-2-4-9-6-10(13)11(14)7-12(9)15(17)18/h2,4,6-7H,3,5H2,1H3
InChIKeyDMSRKCJXGQVZLF-UHFFFAOYSA-N
XLogP3.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[3-(4-amino-2-fluoro-5-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457805
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169

Frequently Asked Questions

What is the IUPAC name of S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate (CID 170480778) is S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate?
The InChIKey is DMSRKCJXGQVZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-8(16)19-5-3-2-4-9-6-10(13)11(14)7-12(9)15(17)18/h2,4,6-7H,3,5H2,1H3.
What are the key properties of S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate?
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate has a molecular weight of 287.29 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).