4-nitro-3-(trifluoromethoxy)benzenethiol

C7H4F3NO3S — CID 171028794

IUPAC4-nitro-3-(trifluoromethoxy)benzenethiol
SMILESO=[N+]([O-])c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)14-6-3-4(15)1-2-5(6)11(12)13/h1-3,15H
InChIKeyXRODWUKHUKRMJV-UHFFFAOYSA-N
MW239.17 g/mol
LogP2.78
Rot. Bonds2

About 4-nitro-3-(trifluoromethoxy)benzenethiol

4-nitro-3-(trifluoromethoxy)benzenethiol (PubChem CID 171028794) has the molecular formula C7H4F3NO3S and a molecular weight of 239.17 g/mol. Its IUPAC name is 4-nitro-3-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name4-nitro-3-(trifluoromethoxy)benzenethiol
PubChem CID171028794
Molecular FormulaC7H4F3NO3S
Molecular Weight239.17 g/mol
Exact Mass238.99
IUPAC Name4-nitro-3-(trifluoromethoxy)benzenethiol
SMILESO=[N+]([O-])c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)14-6-3-4(15)1-2-5(6)11(12)13/h1-3,15H
InChIKeyXRODWUKHUKRMJV-UHFFFAOYSA-N
XLogP2.78
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-(trifluoromethoxy)benzenethiol
CID 171028791
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
2-nitro-5-sulfanylphenol
CID 57204619
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
4-sulfanyl-2-(trifluoromethoxy)benzamide
CID 170999331

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(trifluoromethoxy)benzenethiol?
The IUPAC name of 4-nitro-3-(trifluoromethoxy)benzenethiol (CID 171028794) is 4-nitro-3-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 4-nitro-3-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 4-nitro-3-(trifluoromethoxy)benzenethiol is O=[N+]([O-])c1ccc(S)cc1OC(F)(F)F.
What is the InChIKey of 4-nitro-3-(trifluoromethoxy)benzenethiol?
The InChIKey is XRODWUKHUKRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3S/c8-7(9,10)14-6-3-4(15)1-2-5(6)11(12)13/h1-3,15H.
What are the key properties of 4-nitro-3-(trifluoromethoxy)benzenethiol?
4-nitro-3-(trifluoromethoxy)benzenethiol has a molecular weight of 239.17 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 171028794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).