3-nitro-2-(trifluoromethyl)benzenethiol

C7H4F3NO2S — CID 171000764

IUPAC3-nitro-2-(trifluoromethyl)benzenethiol
SMILESO=[N+]([O-])c1cccc(S)c1C(F)(F)F
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)6-4(11(12)13)2-1-3-5(6)14/h1-3,14H
InChIKeyZQKPXLHRFIPGCM-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.90
Rot. Bonds1

About 3-nitro-2-(trifluoromethyl)benzenethiol

3-nitro-2-(trifluoromethyl)benzenethiol (PubChem CID 171000764) has the molecular formula C7H4F3NO2S and a molecular weight of 223.18 g/mol. Its IUPAC name is 3-nitro-2-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-nitro-2-(trifluoromethyl)benzenethiol
PubChem CID171000764
Molecular FormulaC7H4F3NO2S
Molecular Weight223.18 g/mol
Exact Mass222.99
IUPAC Name3-nitro-2-(trifluoromethyl)benzenethiol
SMILESO=[N+]([O-])c1cccc(S)c1C(F)(F)F
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)6-4(11(12)13)2-1-3-5(6)14/h1-3,14H
InChIKeyZQKPXLHRFIPGCM-UHFFFAOYSA-N
XLogP2.90
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.90
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

1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
2-fluoro-3-nitrobenzenethiol
CID 150966196
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
2-nitro-6-sulfanylbenzonitrile
CID 150896521
3-nitro-6-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170996425
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
CID 99770396

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(trifluoromethyl)benzenethiol?
The IUPAC name of 3-nitro-2-(trifluoromethyl)benzenethiol (CID 171000764) is 3-nitro-2-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-nitro-2-(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-nitro-2-(trifluoromethyl)benzenethiol is O=[N+]([O-])c1cccc(S)c1C(F)(F)F.
What is the InChIKey of 3-nitro-2-(trifluoromethyl)benzenethiol?
The InChIKey is ZQKPXLHRFIPGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)6-4(11(12)13)2-1-3-5(6)14/h1-3,14H.
What are the key properties of 3-nitro-2-(trifluoromethyl)benzenethiol?
3-nitro-2-(trifluoromethyl)benzenethiol has a molecular weight of 223.18 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 171000764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).