4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde

C12H14BrNO3S2 — CID 66383181

IUPAC4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
SMILESCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1C=O
InChIInChI=1S/C12H14BrNO3S2/c1-19(16,17)12-8-18-5-4-14(12)11-6-10(13)3-2-9(11)7-15/h2-3,6-7,12H,4-5,8H2,1H3
InChIKeyGOEBPSHQIFTPES-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.19
Rot. Bonds3

About 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde

4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde (PubChem CID 66383181) has the molecular formula C12H14BrNO3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
PubChem CID66383181
Molecular FormulaC12H14BrNO3S2
Molecular Weight364.29 g/mol
Exact Mass362.96
IUPAC Name4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
SMILESCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1C=O
InChIInChI=1S/C12H14BrNO3S2/c1-19(16,17)12-8-18-5-4-14(12)11-6-10(13)3-2-9(11)7-15/h2-3,6-7,12H,4-5,8H2,1H3
InChIKeyGOEBPSHQIFTPES-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
The IUPAC name of 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde (CID 66383181) is 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
The canonical SMILES for 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde is CS(=O)(=O)C1CSCCN1c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
The InChIKey is GOEBPSHQIFTPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S2/c1-19(16,17)12-8-18-5-4-14(12)11-6-10(13)3-2-9(11)7-15/h2-3,6-7,12H,4-5,8H2,1H3.
What are the key properties of 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde has a molecular weight of 364.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde is sourced from PubChem (CID 66383181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).