O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate

C9H9BrOS2 — CID 11065728

IUPACO-[(4-bromophenyl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1ccc(Br)cc1
InChIInChI=1S/C9H9BrOS2/c1-13-9(12)11-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyPZBHVLFERMVEAT-UHFFFAOYSA-N
MW277.21 g/mol
LogP3.61
Rot. Bonds2

About O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate

O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate (PubChem CID 11065728) has the molecular formula C9H9BrOS2 and a molecular weight of 277.21 g/mol. Its IUPAC name is O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(4-bromophenyl)methyl] methylsulfanylmethanethioate
PubChem CID11065728
Molecular FormulaC9H9BrOS2
Molecular Weight277.21 g/mol
Exact Mass275.93
IUPAC NameO-[(4-bromophenyl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1ccc(Br)cc1
InChIInChI=1S/C9H9BrOS2/c1-13-9(12)11-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyPZBHVLFERMVEAT-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate 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 O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate (CID 11065728) is O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate is CSC(=S)OCc1ccc(Br)cc1.
What is the InChIKey of O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate?
The InChIKey is PZBHVLFERMVEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS2/c1-13-9(12)11-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3.
What are the key properties of O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate?
O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate has a molecular weight of 277.21 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-bromophenyl)methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 11065728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).