2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal

C9H17NO4S — CID 79612122

IUPAC2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
SMILESCS(=O)(=O)N1CCCC(CC(O)C=O)C1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)10-4-2-3-8(6-10)5-9(12)7-11/h7-9,12H,2-6H2,1H3
InChIKeyZBHFKILKFQTACZ-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.39
Rot. Bonds4

About 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal

2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal (PubChem CID 79612122) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
PubChem CID79612122
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
SMILESCS(=O)(=O)N1CCCC(CC(O)C=O)C1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)10-4-2-3-8(6-10)5-9(12)7-11/h7-9,12H,2-6H2,1H3
InChIKeyZBHFKILKFQTACZ-UHFFFAOYSA-N
XLogP-0.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
CID 79610034
1-(1-methylsulfonylpiperidin-3-yl)decan-2-ol
CID 115820309
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
2-(aminomethyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79623080
1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
CID 79609309
1-(2-methoxyethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
CID 79622499
2-(1-methylsulfonylpiperidin-3-yl)-1-(oxolan-3-yl)ethanol
CID 79612405
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 79610035
2-(1-methylsulfonylpiperidin-3-yl)-1-(oxan-2-yl)ethanol
CID 115820304

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal?
The IUPAC name of 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal (CID 79612122) is 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal.
What is the SMILES notation for 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal?
The canonical SMILES for 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal is CS(=O)(=O)N1CCCC(CC(O)C=O)C1.
What is the InChIKey of 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal?
The InChIKey is ZBHFKILKFQTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(13,14)10-4-2-3-8(6-10)5-9(12)7-11/h7-9,12H,2-6H2,1H3.
What are the key properties of 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal?
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal has a molecular weight of 235.30 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal is sourced from PubChem (CID 79612122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).