2,4-difluoro-5-nitrobenzenethiol

C6H3F2NO2S — CID 90220196

IUPAC2,4-difluoro-5-nitrobenzenethiol
SMILESO=[N+]([O-])c1cc(S)c(F)cc1F
InChIInChI=1S/C6H3F2NO2S/c7-3-1-4(8)6(12)2-5(3)9(10)11/h1-2,12H
InChIKeyRJDMIXOPJOKXCU-UHFFFAOYSA-N
MW191.16 g/mol
LogP2.16
Rot. Bonds1

About 2,4-difluoro-5-nitrobenzenethiol

2,4-difluoro-5-nitrobenzenethiol (PubChem CID 90220196) has the molecular formula C6H3F2NO2S and a molecular weight of 191.16 g/mol. Its IUPAC name is 2,4-difluoro-5-nitrobenzenethiol.

Molecular Properties

Compound Name2,4-difluoro-5-nitrobenzenethiol
PubChem CID90220196
Molecular FormulaC6H3F2NO2S
Molecular Weight191.16 g/mol
Exact Mass190.99
IUPAC Name2,4-difluoro-5-nitrobenzenethiol
SMILESO=[N+]([O-])c1cc(S)c(F)cc1F
InChIInChI=1S/C6H3F2NO2S/c7-3-1-4(8)6(12)2-5(3)9(10)11/h1-2,12H
InChIKeyRJDMIXOPJOKXCU-UHFFFAOYSA-N
XLogP2.16
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
2,4-difluoro-5-nitrobenzenediazonium
CID 82972698
1-ethenyl-2,4-difluoro-5-nitrobenzene
CID 15856683
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610434

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitrobenzenethiol?
The IUPAC name of 2,4-difluoro-5-nitrobenzenethiol (CID 90220196) is 2,4-difluoro-5-nitrobenzenethiol.
What is the SMILES notation for 2,4-difluoro-5-nitrobenzenethiol?
The canonical SMILES for 2,4-difluoro-5-nitrobenzenethiol is O=[N+]([O-])c1cc(S)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-nitrobenzenethiol?
The InChIKey is RJDMIXOPJOKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2NO2S/c7-3-1-4(8)6(12)2-5(3)9(10)11/h1-2,12H.
What are the key properties of 2,4-difluoro-5-nitrobenzenethiol?
2,4-difluoro-5-nitrobenzenethiol has a molecular weight of 191.16 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitrobenzenethiol is sourced from PubChem (CID 90220196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).