6-fluoro-2-methyl-3-nitrobenzenethiol

C7H6FNO2S — CID 130849844

IUPAC6-fluoro-2-methyl-3-nitrobenzenethiol
SMILESCc1c([N+](=O)[O-])ccc(F)c1S
InChIInChI=1S/C7H6FNO2S/c1-4-6(9(10)11)3-2-5(8)7(4)12/h2-3,12H,1H3
InChIKeyCRYLBMDAKBWBRN-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.33
Rot. Bonds1

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

6-fluoro-2-methyl-3-nitrobenzenethiol (PubChem CID 130849844) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-nitrobenzenethiol.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-nitrobenzenethiol
PubChem CID130849844
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name6-fluoro-2-methyl-3-nitrobenzenethiol
SMILESCc1c([N+](=O)[O-])ccc(F)c1S
InChIInChI=1S/C7H6FNO2S/c1-4-6(9(10)11)3-2-5(8)7(4)12/h2-3,12H,1H3
InChIKeyCRYLBMDAKBWBRN-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

3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
methyl 2-(6-fluoro-2-methyl-3-nitrophenyl)-2-oxoacetate
CID 144932423
6-fluoro-3-nitro-1-benzothiophene-7-thiol
CID 131124429
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
1-(fluoromethyl)-2,3-dimethyl-4-nitrobenzene
CID 118819005
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-nitrobenzenethiol?
The IUPAC name of 6-fluoro-2-methyl-3-nitrobenzenethiol (CID 130849844) is 6-fluoro-2-methyl-3-nitrobenzenethiol.
What is the SMILES notation for 6-fluoro-2-methyl-3-nitrobenzenethiol?
The canonical SMILES for 6-fluoro-2-methyl-3-nitrobenzenethiol is Cc1c([N+](=O)[O-])ccc(F)c1S.
What is the InChIKey of 6-fluoro-2-methyl-3-nitrobenzenethiol?
The InChIKey is CRYLBMDAKBWBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-4-6(9(10)11)3-2-5(8)7(4)12/h2-3,12H,1H3.
What are the key properties of 6-fluoro-2-methyl-3-nitrobenzenethiol?
6-fluoro-2-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 6-fluoro-2-methyl-3-nitrobenzenethiol is sourced from PubChem (CID 130849844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).