1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

C12H7F2NO3S2 — CID 46931953

IUPAC1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIInChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKeyRMAMGGNACJHXHO-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.29
Rot. Bonds4

About 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (PubChem CID 46931953) has the molecular formula C12H7F2NO3S2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
PubChem CID46931953
Molecular FormulaC12H7F2NO3S2
Molecular Weight315.32 g/mol
Exact Mass314.98
IUPAC Name1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIInChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKeyRMAMGGNACJHXHO-UHFFFAOYSA-N
XLogP4.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,6-Dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
CID 46931957
1-[5-(4-Chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
CID 2819991
1-(5-((2-Chlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46931859
1-(5-((3-Chlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46931956
1-(5-((3,5-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46931959
1-(5-Phenylsulfanyl-4-nitro-2-thienyl)ethanone
CID 71453283
2-Acetyl-4-nitrothiophene
CID 593702
1-(4-Nitro-2-thienyl)-1-propanone
CID 12813861
1-[4-Nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone
CID 46932050
1-[4-Nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanyl-2-thienyl]ethanone
CID 46932325
1-[4-Nitro-5-[[2-(trifluoromethyl)phenyl]thio]-2-thienyl]ethanone
CID 60207300
1-[4-Nitro-5-[4-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone
CID 60207301

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (CID 46931953) is 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1.
What is the InChIKey of 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The InChIKey is RMAMGGNACJHXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3.
What are the key properties of 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone has a molecular weight of 315.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 46931953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).