S-phenyl 4-bromobenzenecarbothioate

C13H9BrOS — CID 4507864

IUPACS-phenyl 4-bromobenzenecarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrOS/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyBYNMFIOINXIMHD-UHFFFAOYSA-N
MW293.19 g/mol
LogP4.38
Rot. Bonds2

About S-phenyl 4-bromobenzenecarbothioate

S-phenyl 4-bromobenzenecarbothioate (PubChem CID 4507864) has the molecular formula C13H9BrOS and a molecular weight of 293.19 g/mol. Its IUPAC name is S-phenyl 4-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 4-bromobenzenecarbothioate
PubChem CID4507864
Molecular FormulaC13H9BrOS
Molecular Weight293.19 g/mol
Exact Mass291.96
IUPAC NameS-phenyl 4-bromobenzenecarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrOS/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyBYNMFIOINXIMHD-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-phenyl 4-bromobenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-bromobenzenecarbothioate?
The IUPAC name of S-phenyl 4-bromobenzenecarbothioate (CID 4507864) is S-phenyl 4-bromobenzenecarbothioate.
What is the SMILES notation for S-phenyl 4-bromobenzenecarbothioate?
The canonical SMILES for S-phenyl 4-bromobenzenecarbothioate is O=C(Sc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of S-phenyl 4-bromobenzenecarbothioate?
The InChIKey is BYNMFIOINXIMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrOS/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H.
What are the key properties of S-phenyl 4-bromobenzenecarbothioate?
S-phenyl 4-bromobenzenecarbothioate has a molecular weight of 293.19 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-bromobenzenecarbothioate is sourced from PubChem (CID 4507864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).