1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone

C12H5F4NO3S2 — CID 46932325

IUPAC1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C12H5F4NO3S2/c1-4(18)8-3-7(17(19)20)12(21-8)22-11-9(15)5(13)2-6(14)10(11)16/h2-3H,1H3
InChIKeyWWSOETVIFKEUSB-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.57
Rot. Bonds4

About 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone

1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone (PubChem CID 46932325) has the molecular formula C12H5F4NO3S2 and a molecular weight of 351.30 g/mol. Its IUPAC name is 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone
PubChem CID46932325
Molecular FormulaC12H5F4NO3S2
Molecular Weight351.30 g/mol
Exact Mass350.96
IUPAC Name1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C12H5F4NO3S2/c1-4(18)8-3-7(17(19)20)12(21-8)22-11-9(15)5(13)2-6(14)10(11)16/h2-3H,1H3
InChIKeyWWSOETVIFKEUSB-UHFFFAOYSA-N
XLogP4.57
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone (CID 46932325) is 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2c(F)c(F)cc(F)c2F)s1.
What is the InChIKey of 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone?
The InChIKey is WWSOETVIFKEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4NO3S2/c1-4(18)8-3-7(17(19)20)12(21-8)22-11-9(15)5(13)2-6(14)10(11)16/h2-3H,1H3.
What are the key properties of 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone?
1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone has a molecular weight of 351.30 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 46932325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).