(2-aminophenyl)methyl-phenylsulfanium

C13H14NS+ — CID 145451025

IUPAC(2-aminophenyl)methyl-phenylsulfanium
SMILESNc1ccccc1C[SH+]c1ccccc1
InChIInChI=1S/C13H13NS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1
InChIKeyQZOGKGSZSKMLIP-UHFFFAOYSA-O
MW216.33 g/mol
LogP2.64
Rot. Bonds3

About (2-aminophenyl)methyl-phenylsulfanium

(2-aminophenyl)methyl-phenylsulfanium (PubChem CID 145451025) has the molecular formula C13H14NS+ and a molecular weight of 216.33 g/mol. Its IUPAC name is (2-aminophenyl)methyl-phenylsulfanium.

Molecular Properties

Compound Name(2-aminophenyl)methyl-phenylsulfanium
PubChem CID145451025
Molecular FormulaC13H14NS+
Molecular Weight216.33 g/mol
Exact Mass216.08
IUPAC Name(2-aminophenyl)methyl-phenylsulfanium
SMILESNc1ccccc1C[SH+]c1ccccc1
InChIInChI=1S/C13H13NS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1
InChIKeyQZOGKGSZSKMLIP-UHFFFAOYSA-O
XLogP2.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)methyl-phenylsulfanium?
The IUPAC name of (2-aminophenyl)methyl-phenylsulfanium (CID 145451025) is (2-aminophenyl)methyl-phenylsulfanium.
What is the SMILES notation for (2-aminophenyl)methyl-phenylsulfanium?
The canonical SMILES for (2-aminophenyl)methyl-phenylsulfanium is Nc1ccccc1C[SH+]c1ccccc1.
What is the InChIKey of (2-aminophenyl)methyl-phenylsulfanium?
The InChIKey is QZOGKGSZSKMLIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1.
What are the key properties of (2-aminophenyl)methyl-phenylsulfanium?
(2-aminophenyl)methyl-phenylsulfanium has a molecular weight of 216.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)methyl-phenylsulfanium is sourced from PubChem (CID 145451025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).