(1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium

C9H10F3N2S+ — CID 140655464

IUPAC(1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium
SMILESN/C(CS)=[NH+]/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)6-2-1-3-7(4-6)14-8(13)5-15/h1-4,15H,5H2,(H2,13,14)/p+1
InChIKeyRCTKSFGIQYNCAY-UHFFFAOYSA-O
MW235.25 g/mol
LogP0.70
Rot. Bonds2

About (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium

(1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 140655464) has the molecular formula C9H10F3N2S+ and a molecular weight of 235.25 g/mol. Its IUPAC name is (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name(1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium
PubChem CID140655464
Molecular FormulaC9H10F3N2S+
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC Name(1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium
SMILESN/C(CS)=[NH+]/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)6-2-1-3-7(4-6)14-8(13)5-15/h1-4,15H,5H2,(H2,13,14)/p+1
InChIKeyRCTKSFGIQYNCAY-UHFFFAOYSA-O
XLogP0.70
TPSA39.99 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium (CID 140655464) is (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium is N/C(CS)=[NH+]/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is RCTKSFGIQYNCAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9F3N2S/c10-9(11,12)6-2-1-3-7(4-6)14-8(13)5-15/h1-4,15H,5H2,(H2,13,14)/p+1.
What are the key properties of (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium?
(1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 235.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-sulfanylethylidene)-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 140655464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).