2-fluoro-3-nitrobenzenethiol

C6H4FNO2S — CID 150966196

IUPAC2-fluoro-3-nitrobenzenethiol
SMILESO=[N+]([O-])c1cccc(S)c1F
InChIInChI=1S/C6H4FNO2S/c7-6-4(8(9)10)2-1-3-5(6)11/h1-3,11H
InChIKeyLNDCHJLAXOUQKV-UHFFFAOYSA-N
MW173.17 g/mol
LogP2.02
Rot. Bonds1

About 2-fluoro-3-nitrobenzenethiol

2-fluoro-3-nitrobenzenethiol (PubChem CID 150966196) has the molecular formula C6H4FNO2S and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-fluoro-3-nitrobenzenethiol.

Molecular Properties

Compound Name2-fluoro-3-nitrobenzenethiol
PubChem CID150966196
Molecular FormulaC6H4FNO2S
Molecular Weight173.17 g/mol
Exact Mass172.99
IUPAC Name2-fluoro-3-nitrobenzenethiol
SMILESO=[N+]([O-])c1cccc(S)c1F
InChIInChI=1S/C6H4FNO2S/c7-6-4(8(9)10)2-1-3-5(6)11/h1-3,11H
InChIKeyLNDCHJLAXOUQKV-UHFFFAOYSA-N
XLogP2.02
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 52.02
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

3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
2-fluoro-3-nitrobenzonitrile
CID 23291017
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
O-(2-fluoro-3-nitrophenyl)hydroxylamine
CID 57250404
2-nitro-6-sulfanylbenzonitrile
CID 150896521
CID 159928766
CID 159928766
2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene
CID 70317435

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-nitrobenzenethiol?
The IUPAC name of 2-fluoro-3-nitrobenzenethiol (CID 150966196) is 2-fluoro-3-nitrobenzenethiol.
What is the SMILES notation for 2-fluoro-3-nitrobenzenethiol?
The canonical SMILES for 2-fluoro-3-nitrobenzenethiol is O=[N+]([O-])c1cccc(S)c1F.
What is the InChIKey of 2-fluoro-3-nitrobenzenethiol?
The InChIKey is LNDCHJLAXOUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO2S/c7-6-4(8(9)10)2-1-3-5(6)11/h1-3,11H.
What are the key properties of 2-fluoro-3-nitrobenzenethiol?
2-fluoro-3-nitrobenzenethiol has a molecular weight of 173.17 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-nitrobenzenethiol is sourced from PubChem (CID 150966196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).