O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate

C10H11BrO2S — CID 146285646

IUPACO-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
SMILESCOC(=S)Cc1cc(OC)ccc1Br
InChIInChI=1S/C10H11BrO2S/c1-12-8-3-4-9(11)7(5-8)6-10(14)13-2/h3-5H,6H2,1-2H3
InChIKeyDBCJNFWPAWZVSU-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.97
Rot. Bonds3

About O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate

O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate (PubChem CID 146285646) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate.

Molecular Properties

Compound NameO-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
PubChem CID146285646
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC NameO-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
SMILESCOC(=S)Cc1cc(OC)ccc1Br
InChIInChI=1S/C10H11BrO2S/c1-12-8-3-4-9(11)7(5-8)6-10(14)13-2/h3-5H,6H2,1-2H3
InChIKeyDBCJNFWPAWZVSU-UHFFFAOYSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.97
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

2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
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CID 65323662
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
1-(2-bromo-5-methoxyphenyl)-3-(ethylamino)propan-2-one
CID 116562652
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
2-(2-bromo-5-methoxyphenyl)-1-(cyclopenten-1-yl)ethanone
CID 103448107
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
2-(2-bromo-4-methoxyphenyl)ethanethioamide
CID 83321838
(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
CID 65326541

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate?
The IUPAC name of O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate (CID 146285646) is O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate.
What is the SMILES notation for O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate?
The canonical SMILES for O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate is COC(=S)Cc1cc(OC)ccc1Br.
What is the InChIKey of O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate?
The InChIKey is DBCJNFWPAWZVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-12-8-3-4-9(11)7(5-8)6-10(14)13-2/h3-5H,6H2,1-2H3.
What are the key properties of O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate?
O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate has a molecular weight of 275.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate is sourced from PubChem (CID 146285646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).