S-(2-aminophenyl) benzenecarbothioate

C13H11NOS — CID 2755232

IUPACS-(2-aminophenyl) benzenecarbothioate
SMILESNc1ccccc1SC(=O)c1ccccc1
InChIInChI=1S/C13H11NOS/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9H,14H2
InChIKeyCLRHAESYHOUZLE-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.20
Rot. Bonds2

About S-(2-aminophenyl) benzenecarbothioate

S-(2-aminophenyl) benzenecarbothioate (PubChem CID 2755232) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is S-(2-aminophenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-aminophenyl) benzenecarbothioate
PubChem CID2755232
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC NameS-(2-aminophenyl) benzenecarbothioate
SMILESNc1ccccc1SC(=O)c1ccccc1
InChIInChI=1S/C13H11NOS/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9H,14H2
InChIKeyCLRHAESYHOUZLE-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-aminophenyl) benzenecarbothioate?
The IUPAC name of S-(2-aminophenyl) benzenecarbothioate (CID 2755232) is S-(2-aminophenyl) benzenecarbothioate.
What is the SMILES notation for S-(2-aminophenyl) benzenecarbothioate?
The canonical SMILES for S-(2-aminophenyl) benzenecarbothioate is Nc1ccccc1SC(=O)c1ccccc1.
What is the InChIKey of S-(2-aminophenyl) benzenecarbothioate?
The InChIKey is CLRHAESYHOUZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9H,14H2.
What are the key properties of S-(2-aminophenyl) benzenecarbothioate?
S-(2-aminophenyl) benzenecarbothioate has a molecular weight of 229.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminophenyl) benzenecarbothioate is sourced from PubChem (CID 2755232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).