2-fluoro-3-methyl-5-nitrobenzenethiol

C7H6FNO2S — CID 130926055

IUPAC2-fluoro-3-methyl-5-nitrobenzenethiol
SMILESCc1cc([N+](=O)[O-])cc(S)c1F
InChIInChI=1S/C7H6FNO2S/c1-4-2-5(9(10)11)3-6(12)7(4)8/h2-3,12H,1H3
InChIKeyFWMXINNKQLHCFF-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.33
Rot. Bonds1

About 2-fluoro-3-methyl-5-nitrobenzenethiol

2-fluoro-3-methyl-5-nitrobenzenethiol (PubChem CID 130926055) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-nitrobenzenethiol.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-nitrobenzenethiol
PubChem CID130926055
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name2-fluoro-3-methyl-5-nitrobenzenethiol
SMILESCc1cc([N+](=O)[O-])cc(S)c1F
InChIInChI=1S/C7H6FNO2S/c1-4-2-5(9(10)11)3-6(12)7(4)8/h2-3,12H,1H3
InChIKeyFWMXINNKQLHCFF-UHFFFAOYSA-N
XLogP2.33
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.33
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'}

Analyze 2-fluoro-3-methyl-5-nitrobenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
2-fluoro-3-methyl-5-nitroaniline
CID 130935349
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
(1R)-1-(2-fluoro-3-methyl-5-nitrophenyl)ethanamine
CID 159158940
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
2-fluoro-6-methyl-4-nitrobenzaldehyde
CID 131125676
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-nitrobenzenethiol?
The IUPAC name of 2-fluoro-3-methyl-5-nitrobenzenethiol (CID 130926055) is 2-fluoro-3-methyl-5-nitrobenzenethiol.
What is the SMILES notation for 2-fluoro-3-methyl-5-nitrobenzenethiol?
The canonical SMILES for 2-fluoro-3-methyl-5-nitrobenzenethiol is Cc1cc([N+](=O)[O-])cc(S)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-nitrobenzenethiol?
The InChIKey is FWMXINNKQLHCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-4-2-5(9(10)11)3-6(12)7(4)8/h2-3,12H,1H3.
What are the key properties of 2-fluoro-3-methyl-5-nitrobenzenethiol?
2-fluoro-3-methyl-5-nitrobenzenethiol has a molecular weight of 187.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-nitrobenzenethiol is sourced from PubChem (CID 130926055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).