2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde

C11H14ClNO3S — CID 57306859

IUPAC2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCS(O)(O)CC2)cc1Cl
InChIInChI=1S/C11H14ClNO3S/c12-11-7-10(2-1-9(11)8-14)13-3-5-17(15,16)6-4-13/h1-2,7-8,15-16H,3-6H2
InChIKeyOUWMECHPOHWLTK-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.72
Rot. Bonds2

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

2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde (PubChem CID 57306859) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde
PubChem CID57306859
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCS(O)(O)CC2)cc1Cl
InChIInChI=1S/C11H14ClNO3S/c12-11-7-10(2-1-9(11)8-14)13-3-5-17(15,16)6-4-13/h1-2,7-8,15-16H,3-6H2
InChIKeyOUWMECHPOHWLTK-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde?
The IUPAC name of 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde (CID 57306859) is 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde?
The canonical SMILES for 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde is O=Cc1ccc(N2CCS(O)(O)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde?
The InChIKey is OUWMECHPOHWLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c12-11-7-10(2-1-9(11)8-14)13-3-5-17(15,16)6-4-13/h1-2,7-8,15-16H,3-6H2.
What are the key properties of 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde?
2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde has a molecular weight of 275.76 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde is sourced from PubChem (CID 57306859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).