3-amino-2-phenylbenzenethiol

C12H11NS — CID 22259586

IUPAC3-amino-2-phenylbenzenethiol
SMILESNc1cccc(S)c1-c1ccccc1
InChIInChI=1S/C12H11NS/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8,14H,13H2
InChIKeyWGLRDYQLQQNGBG-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.22
Rot. Bonds1

About 3-amino-2-phenylbenzenethiol

3-amino-2-phenylbenzenethiol (PubChem CID 22259586) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-amino-2-phenylbenzenethiol.

Molecular Properties

Compound Name3-amino-2-phenylbenzenethiol
PubChem CID22259586
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name3-amino-2-phenylbenzenethiol
SMILESNc1cccc(S)c1-c1ccccc1
InChIInChI=1S/C12H11NS/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8,14H,13H2
InChIKeyWGLRDYQLQQNGBG-UHFFFAOYSA-N
XLogP3.22
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-phenylbenzenethiol?
The IUPAC name of 3-amino-2-phenylbenzenethiol (CID 22259586) is 3-amino-2-phenylbenzenethiol.
What is the SMILES notation for 3-amino-2-phenylbenzenethiol?
The canonical SMILES for 3-amino-2-phenylbenzenethiol is Nc1cccc(S)c1-c1ccccc1.
What is the InChIKey of 3-amino-2-phenylbenzenethiol?
The InChIKey is WGLRDYQLQQNGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8,14H,13H2.
What are the key properties of 3-amino-2-phenylbenzenethiol?
3-amino-2-phenylbenzenethiol has a molecular weight of 201.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-phenylbenzenethiol is sourced from PubChem (CID 22259586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).