3-amino-2-nitro-6-(trifluoromethyl)benzenethiol

C7H5F3N2O2S — CID 70181204

IUPAC3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
SMILESNc1ccc(C(F)(F)F)c(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O2S/c8-7(9,10)3-1-2-4(11)5(6(3)15)12(13)14/h1-2,15H,11H2
InChIKeyGAFPOWSRCOFCLD-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.48
Rot. Bonds1

About 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol

3-amino-2-nitro-6-(trifluoromethyl)benzenethiol (PubChem CID 70181204) has the molecular formula C7H5F3N2O2S and a molecular weight of 238.19 g/mol. Its IUPAC name is 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
PubChem CID70181204
Molecular FormulaC7H5F3N2O2S
Molecular Weight238.19 g/mol
Exact Mass238.00
IUPAC Name3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
SMILESNc1ccc(C(F)(F)F)c(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O2S/c8-7(9,10)3-1-2-4(11)5(6(3)15)12(13)14/h1-2,15H,11H2
InChIKeyGAFPOWSRCOFCLD-UHFFFAOYSA-N
XLogP2.48
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 67958753
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
CID 19906352
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
CID 54531347
2-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
6-iodo-2-nitro-3-(trifluoromethyl)benzamide
CID 171017959
2-nitro-6-(trifluoromethyl)aniline
CID 10703457

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol?
The IUPAC name of 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol (CID 70181204) is 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol is Nc1ccc(C(F)(F)F)c(S)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol?
The InChIKey is GAFPOWSRCOFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2S/c8-7(9,10)3-1-2-4(11)5(6(3)15)12(13)14/h1-2,15H,11H2.
What are the key properties of 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol?
3-amino-2-nitro-6-(trifluoromethyl)benzenethiol has a molecular weight of 238.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-6-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 70181204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).