[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide

C8H7BrF3NO2S — CID 162542413

IUPAC[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
SMILESBr.O=[N+]([O-])c1cc(C(F)(F)F)ccc1CS
InChIInChI=1S/C8H6F3NO2S.BrH/c9-8(10,11)6-2-1-5(4-15)7(3-6)12(13)14;/h1-3,15H,4H2;1H
InChIKeyOOCSDVNQMSPKIB-UHFFFAOYSA-N
MW318.11 g/mol
LogP3.62
Rot. Bonds2

About [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide

[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide (PubChem CID 162542413) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide.

Molecular Properties

Compound Name[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
PubChem CID162542413
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
SMILESBr.O=[N+]([O-])c1cc(C(F)(F)F)ccc1CS
InChIInChI=1S/C8H6F3NO2S.BrH/c9-8(10,11)6-2-1-5(4-15)7(3-6)12(13)14;/h1-3,15H,4H2;1H
InChIKeyOOCSDVNQMSPKIB-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 53.62
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

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[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide?
The IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide (CID 162542413) is [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide.
What is the SMILES notation for [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide?
The canonical SMILES for [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide is Br.O=[N+]([O-])c1cc(C(F)(F)F)ccc1CS.
What is the InChIKey of [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide?
The InChIKey is OOCSDVNQMSPKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S.BrH/c9-8(10,11)6-2-1-5(4-15)7(3-6)12(13)14;/h1-3,15H,4H2;1H.
What are the key properties of [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide?
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide has a molecular weight of 318.11 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide is sourced from PubChem (CID 162542413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).