[2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride

C7H7ClF3NS — CID 45075640

IUPAC[2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1cc(C(F)(F)F)ccc1S
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKeyFIAGYDIJZOWVAB-UHFFFAOYSA-N
MW229.65 g/mol
LogP-1.13
Rot. Bonds

About [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride

[2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride (PubChem CID 45075640) has the molecular formula C7H7ClF3NS and a molecular weight of 229.65 g/mol. Its IUPAC name is [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride.

Molecular Properties

Compound Name[2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride
PubChem CID45075640
Molecular FormulaC7H7ClF3NS
Molecular Weight229.65 g/mol
Exact Mass228.99
IUPAC Name[2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1cc(C(F)(F)F)ccc1S
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKeyFIAGYDIJZOWVAB-UHFFFAOYSA-N
XLogP-1.13
TPSA27.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride?
The IUPAC name of [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride (CID 45075640) is [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride.
What is the SMILES notation for [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride?
The canonical SMILES for [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride is [Cl-].[NH3+]c1cc(C(F)(F)F)ccc1S.
What is the InChIKey of [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride?
The InChIKey is FIAGYDIJZOWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H.
What are the key properties of [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride?
[2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride has a molecular weight of 229.65 g/mol, XLogP of -1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride is sourced from PubChem (CID 45075640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).