O-(2-bromo-4-methoxyphenyl) chloromethanethioate

C8H6BrClO2S — CID 57363230

IUPACO-(2-bromo-4-methoxyphenyl) chloromethanethioate
SMILESCOc1ccc(OC(=S)Cl)c(Br)c1
InChIInChI=1S/C8H6BrClO2S/c1-11-5-2-3-7(6(9)4-5)12-8(10)13/h2-4H,1H3
InChIKeyOOWUZZDURSEDBC-UHFFFAOYSA-N
MW281.56 g/mol
LogP3.36
Rot. Bonds2

About O-(2-bromo-4-methoxyphenyl) chloromethanethioate

O-(2-bromo-4-methoxyphenyl) chloromethanethioate (PubChem CID 57363230) has the molecular formula C8H6BrClO2S and a molecular weight of 281.56 g/mol. Its IUPAC name is O-(2-bromo-4-methoxyphenyl) chloromethanethioate.

Molecular Properties

Compound NameO-(2-bromo-4-methoxyphenyl) chloromethanethioate
PubChem CID57363230
Molecular FormulaC8H6BrClO2S
Molecular Weight281.56 g/mol
Exact Mass279.90
IUPAC NameO-(2-bromo-4-methoxyphenyl) chloromethanethioate
SMILESCOc1ccc(OC(=S)Cl)c(Br)c1
InChIInChI=1S/C8H6BrClO2S/c1-11-5-2-3-7(6(9)4-5)12-8(10)13/h2-4H,1H3
InChIKeyOOWUZZDURSEDBC-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid
CID 22142197
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CID 104707975
2-bromo-4-chloro-1-methoxybenzene
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2-(2-bromo-4-methoxyphenyl)ethanethioamide
CID 83321838
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CID 530779
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
6-(2-bromo-4-methoxyphenoxy)pyridine-2-carbothioamide
CID 104707183
4-(2-bromo-4-methoxyphenoxy)butan-2-one
CID 104708081
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
3-(2-bromo-4-methoxyphenoxy)-2-methylpropan-1-ol
CID 104705248
2-(2-bromo-4-methoxyphenoxy)-5-chloroaniline
CID 113443527

Frequently Asked Questions

What is the IUPAC name of O-(2-bromo-4-methoxyphenyl) chloromethanethioate?
The IUPAC name of O-(2-bromo-4-methoxyphenyl) chloromethanethioate (CID 57363230) is O-(2-bromo-4-methoxyphenyl) chloromethanethioate.
What is the SMILES notation for O-(2-bromo-4-methoxyphenyl) chloromethanethioate?
The canonical SMILES for O-(2-bromo-4-methoxyphenyl) chloromethanethioate is COc1ccc(OC(=S)Cl)c(Br)c1.
What is the InChIKey of O-(2-bromo-4-methoxyphenyl) chloromethanethioate?
The InChIKey is OOWUZZDURSEDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2S/c1-11-5-2-3-7(6(9)4-5)12-8(10)13/h2-4H,1H3.
What are the key properties of O-(2-bromo-4-methoxyphenyl) chloromethanethioate?
O-(2-bromo-4-methoxyphenyl) chloromethanethioate has a molecular weight of 281.56 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-bromo-4-methoxyphenyl) chloromethanethioate is sourced from PubChem (CID 57363230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).