O-(2-bromophenyl) methanethioate

C7H5BrOS — CID 18371572

IUPACO-(2-bromophenyl) methanethioate
SMILESS=COc1ccccc1Br
InChIInChI=1S/C7H5BrOS/c8-6-3-1-2-4-7(6)9-5-10/h1-5H
InChIKeyOQGDCXSZCSAXHI-UHFFFAOYSA-N
MW217.09 g/mol
LogP2.79
Rot. Bonds2

About O-(2-bromophenyl) methanethioate

O-(2-bromophenyl) methanethioate (PubChem CID 18371572) has the molecular formula C7H5BrOS and a molecular weight of 217.09 g/mol. Its IUPAC name is O-(2-bromophenyl) methanethioate.

Molecular Properties

Compound NameO-(2-bromophenyl) methanethioate
PubChem CID18371572
Molecular FormulaC7H5BrOS
Molecular Weight217.09 g/mol
Exact Mass215.92
IUPAC NameO-(2-bromophenyl) methanethioate
SMILESS=COc1ccccc1Br
InChIInChI=1S/C7H5BrOS/c8-6-3-1-2-4-7(6)9-5-10/h1-5H
InChIKeyOQGDCXSZCSAXHI-UHFFFAOYSA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-(2-bromophenyl) methanethioate with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-2-(2,2-difluoroethenoxy)benzene
CID 102314428
1-bromo-2-(2-bromophenoxy)benzene
CID 3465096
1-bromo-2-methoxybenzene;ethane
CID 91096433
tris(2-bromophenyl) phosphite
CID 54277872
(2-bromophenoxy)methanamine
CID 57278354
9-(2-bromophenoxy)-9H-fluorene
CID 102332069
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
1-bromo-2-(2,2,3,3,3-pentafluoropropoxy)benzene
CID 95757097
1-bromo-2-[(2R)-but-3-en-2-yl]oxybenzene
CID 11644280
1-bromo-2-[(E)-4-bromobut-2-enoxy]benzene
CID 102582229
1-bromo-2-[(E)-but-2-enoxy]benzene
CID 13357581
1-bromo-2-prop-1-en-2-yloxybenzene
CID 156775393

Frequently Asked Questions

What is the IUPAC name of O-(2-bromophenyl) methanethioate?
The IUPAC name of O-(2-bromophenyl) methanethioate (CID 18371572) is O-(2-bromophenyl) methanethioate.
What is the SMILES notation for O-(2-bromophenyl) methanethioate?
The canonical SMILES for O-(2-bromophenyl) methanethioate is S=COc1ccccc1Br.
What is the InChIKey of O-(2-bromophenyl) methanethioate?
The InChIKey is OQGDCXSZCSAXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrOS/c8-6-3-1-2-4-7(6)9-5-10/h1-5H.
What are the key properties of O-(2-bromophenyl) methanethioate?
O-(2-bromophenyl) methanethioate has a molecular weight of 217.09 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-bromophenyl) methanethioate is sourced from PubChem (CID 18371572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).