2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde

C12H14N2O5S2 — CID 66382988

IUPAC2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde
SMILESCS(=O)(=O)C1CSCCN1c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H14N2O5S2/c1-21(18,19)12-8-20-5-4-13(12)11-3-2-10(14(16)17)6-9(11)7-15/h2-3,6-7,12H,4-5,8H2,1H3
InChIKeyDVHPFLVCLIAPTM-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.33
Rot. Bonds4

About 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde

2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde (PubChem CID 66382988) has the molecular formula C12H14N2O5S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde
PubChem CID66382988
Molecular FormulaC12H14N2O5S2
Molecular Weight330.39 g/mol
Exact Mass330.03
IUPAC Name2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde
SMILESCS(=O)(=O)C1CSCCN1c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H14N2O5S2/c1-21(18,19)12-8-20-5-4-13(12)11-3-2-10(14(16)17)6-9(11)7-15/h2-3,6-7,12H,4-5,8H2,1H3
InChIKeyDVHPFLVCLIAPTM-UHFFFAOYSA-N
XLogP1.33
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde (CID 66382988) is 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde is CS(=O)(=O)C1CSCCN1c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde?
The InChIKey is DVHPFLVCLIAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S2/c1-21(18,19)12-8-20-5-4-13(12)11-3-2-10(14(16)17)6-9(11)7-15/h2-3,6-7,12H,4-5,8H2,1H3.
What are the key properties of 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde?
2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde has a molecular weight of 330.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 66382988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).