2-(2-aminophenyl)benzenethiol

C12H11NS — CID 19438380

IUPAC2-(2-aminophenyl)benzenethiol
SMILESNc1ccccc1-c1ccccc1S
InChIInChI=1S/C12H11NS/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H,13H2
InChIKeyDMDRLTJRQCKPLQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.22
Rot. Bonds1

About 2-(2-aminophenyl)benzenethiol

2-(2-aminophenyl)benzenethiol (PubChem CID 19438380) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-(2-aminophenyl)benzenethiol.

Molecular Properties

Compound Name2-(2-aminophenyl)benzenethiol
PubChem CID19438380
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2-(2-aminophenyl)benzenethiol
SMILESNc1ccccc1-c1ccccc1S
InChIInChI=1S/C12H11NS/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H,13H2
InChIKeyDMDRLTJRQCKPLQ-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 2-(2-aminophenyl)benzenethiol?
The IUPAC name of 2-(2-aminophenyl)benzenethiol (CID 19438380) is 2-(2-aminophenyl)benzenethiol.
What is the SMILES notation for 2-(2-aminophenyl)benzenethiol?
The canonical SMILES for 2-(2-aminophenyl)benzenethiol is Nc1ccccc1-c1ccccc1S.
What is the InChIKey of 2-(2-aminophenyl)benzenethiol?
The InChIKey is DMDRLTJRQCKPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H,13H2.
What are the key properties of 2-(2-aminophenyl)benzenethiol?
2-(2-aminophenyl)benzenethiol 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 2-(2-aminophenyl)benzenethiol is sourced from PubChem (CID 19438380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).