4-bromo-2-methoxythiobenzaldehyde

C8H7BrOS — CID 22622289

IUPAC4-bromo-2-methoxythiobenzaldehyde
SMILESCOc1cc(Br)ccc1C=S
InChIInChI=1S/C8H7BrOS/c1-10-8-4-7(9)3-2-6(8)5-11/h2-5H,1H3
InChIKeyBSOWICDSADEULD-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.81
Rot. Bonds2

About 4-bromo-2-methoxythiobenzaldehyde

4-bromo-2-methoxythiobenzaldehyde (PubChem CID 22622289) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 4-bromo-2-methoxythiobenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-methoxythiobenzaldehyde
PubChem CID22622289
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name4-bromo-2-methoxythiobenzaldehyde
SMILESCOc1cc(Br)ccc1C=S
InChIInChI=1S/C8H7BrOS/c1-10-8-4-7(9)3-2-6(8)5-11/h2-5H,1H3
InChIKeyBSOWICDSADEULD-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335
2-[(E)-2-(4-bromo-2-methoxyphenyl)ethenyl]-5-methyl-1,3,4-oxadiazole
CID 89105623
(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 118610840
N-[[(E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoyl]amino]formamide
CID 143926912
(5-bromo-2-methoxyphenoxy)-tert-butyl-dimethylsilane
CID 10980049
N'-(4-bromo-2-methoxyphenyl)methanimidamide
CID 146286613
5-bromo-2-chloro-1,3-dimethoxybenzene
CID 22557902
4-bromo-2-methoxy-1-propan-2-yloxybenzene
CID 11149245
4-bromo-1-ethynyl-2-methoxybenzene
CID 89397090
4-bromo-2-methoxy-1-[(E)-1-methoxyprop-1-en-2-yl]benzene
CID 59315519
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506
4-bromo-2-methoxy-1-phenylbenzene
CID 18379655

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxythiobenzaldehyde?
The IUPAC name of 4-bromo-2-methoxythiobenzaldehyde (CID 22622289) is 4-bromo-2-methoxythiobenzaldehyde.
What is the SMILES notation for 4-bromo-2-methoxythiobenzaldehyde?
The canonical SMILES for 4-bromo-2-methoxythiobenzaldehyde is COc1cc(Br)ccc1C=S.
What is the InChIKey of 4-bromo-2-methoxythiobenzaldehyde?
The InChIKey is BSOWICDSADEULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-10-8-4-7(9)3-2-6(8)5-11/h2-5H,1H3.
What are the key properties of 4-bromo-2-methoxythiobenzaldehyde?
4-bromo-2-methoxythiobenzaldehyde has a molecular weight of 231.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxythiobenzaldehyde is sourced from PubChem (CID 22622289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).