5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde

C11H12ClNO2S — CID 114844105

IUPAC5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1N1CCS(=O)CC1
InChIInChI=1S/C11H12ClNO2S/c12-10-1-2-11(9(7-10)8-14)13-3-5-16(15)6-4-13/h1-2,7-8H,3-6H2
InChIKeyTUAFBSGMWUVGQT-UHFFFAOYSA-N
MW257.74 g/mol
LogP1.72
Rot. Bonds2

About 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde

5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde (PubChem CID 114844105) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
PubChem CID114844105
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1N1CCS(=O)CC1
InChIInChI=1S/C11H12ClNO2S/c12-10-1-2-11(9(7-10)8-14)13-3-5-16(15)6-4-13/h1-2,7-8H,3-6H2
InChIKeyTUAFBSGMWUVGQT-UHFFFAOYSA-N
XLogP1.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 114849440
5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
CID 114844362
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
CID 114844566
1-[4-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
CID 114861183
5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844580
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 62908706

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde (CID 114844105) is 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde is O=Cc1cc(Cl)ccc1N1CCS(=O)CC1.
What is the InChIKey of 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde?
The InChIKey is TUAFBSGMWUVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c12-10-1-2-11(9(7-10)8-14)13-3-5-16(15)6-4-13/h1-2,7-8H,3-6H2.
What are the key properties of 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde?
5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde has a molecular weight of 257.74 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde is sourced from PubChem (CID 114844105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).