2-fluoro-6-methyl-3-nitrobenzenethiol

C7H6FNO2S — CID 130982536

IUPAC2-fluoro-6-methyl-3-nitrobenzenethiol
SMILESCc1ccc([N+](=O)[O-])c(F)c1S
InChIInChI=1S/C7H6FNO2S/c1-4-2-3-5(9(10)11)6(8)7(4)12/h2-3,12H,1H3
InChIKeyDBMZRJKMFNDMDE-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.33
Rot. Bonds1

About 2-fluoro-6-methyl-3-nitrobenzenethiol

2-fluoro-6-methyl-3-nitrobenzenethiol (PubChem CID 130982536) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-fluoro-6-methyl-3-nitrobenzenethiol.

Molecular Properties

Compound Name2-fluoro-6-methyl-3-nitrobenzenethiol
PubChem CID130982536
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name2-fluoro-6-methyl-3-nitrobenzenethiol
SMILESCc1ccc([N+](=O)[O-])c(F)c1S
InChIInChI=1S/C7H6FNO2S/c1-4-2-3-5(9(10)11)6(8)7(4)12/h2-3,12H,1H3
InChIKeyDBMZRJKMFNDMDE-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'}

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Related Compounds

6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-fluoro-3-nitrobenzenethiol
CID 150966196
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 90772529
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-3-nitrobenzenethiol?
The IUPAC name of 2-fluoro-6-methyl-3-nitrobenzenethiol (CID 130982536) is 2-fluoro-6-methyl-3-nitrobenzenethiol.
What is the SMILES notation for 2-fluoro-6-methyl-3-nitrobenzenethiol?
The canonical SMILES for 2-fluoro-6-methyl-3-nitrobenzenethiol is Cc1ccc([N+](=O)[O-])c(F)c1S.
What is the InChIKey of 2-fluoro-6-methyl-3-nitrobenzenethiol?
The InChIKey is DBMZRJKMFNDMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-4-2-3-5(9(10)11)6(8)7(4)12/h2-3,12H,1H3.
What are the key properties of 2-fluoro-6-methyl-3-nitrobenzenethiol?
2-fluoro-6-methyl-3-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-6-methyl-3-nitrobenzenethiol is sourced from PubChem (CID 130982536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).