3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde

C9H9BrO2S — CID 11265458

IUPAC3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
SMILESCOc1c(Br)ccc(SC)c1C=O
InChIInChI=1S/C9H9BrO2S/c1-12-9-6(5-11)8(13-2)4-3-7(9)10/h3-5H,1-2H3
InChIKeyCESZZJSKIQRFNJ-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.99
Rot. Bonds3

About 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde

3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde (PubChem CID 11265458) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
PubChem CID11265458
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
SMILESCOc1c(Br)ccc(SC)c1C=O
InChIInChI=1S/C9H9BrO2S/c1-12-9-6(5-11)8(13-2)4-3-7(9)10/h3-5H,1-2H3
InChIKeyCESZZJSKIQRFNJ-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde?
The IUPAC name of 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde (CID 11265458) is 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde?
The canonical SMILES for 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde is COc1c(Br)ccc(SC)c1C=O.
What is the InChIKey of 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde?
The InChIKey is CESZZJSKIQRFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-12-9-6(5-11)8(13-2)4-3-7(9)10/h3-5H,1-2H3.
What are the key properties of 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde?
3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde has a molecular weight of 261.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde is sourced from PubChem (CID 11265458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).