(4-propanoyloxypiperidin-1-yl)methanesulfinate

C9H16NO4S- — CID 174458303

IUPAC(4-propanoyloxypiperidin-1-yl)methanesulfinate
SMILESCCC(=O)OC1CCN(CS(=O)[O-])CC1
InChIInChI=1S/C9H17NO4S/c1-2-9(11)14-8-3-5-10(6-4-8)7-15(12)13/h8H,2-7H2,1H3,(H,12,13)/p-1
InChIKeyOEFATDGLQQOZRN-UHFFFAOYSA-M
MW234.30 g/mol
LogP0.24
Rot. Bonds4

About (4-propanoyloxypiperidin-1-yl)methanesulfinate

(4-propanoyloxypiperidin-1-yl)methanesulfinate (PubChem CID 174458303) has the molecular formula C9H16NO4S- and a molecular weight of 234.30 g/mol. Its IUPAC name is (4-propanoyloxypiperidin-1-yl)methanesulfinate.

Molecular Properties

Compound Name(4-propanoyloxypiperidin-1-yl)methanesulfinate
PubChem CID174458303
Molecular FormulaC9H16NO4S-
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name(4-propanoyloxypiperidin-1-yl)methanesulfinate
SMILESCCC(=O)OC1CCN(CS(=O)[O-])CC1
InChIInChI=1S/C9H17NO4S/c1-2-9(11)14-8-3-5-10(6-4-8)7-15(12)13/h8H,2-7H2,1H3,(H,12,13)/p-1
InChIKeyOEFATDGLQQOZRN-UHFFFAOYSA-M
XLogP0.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
CID 174934092
cyclohexyl propanoate;dihydrochloride
CID 172803130
acetamide;cyclopentyl propanoate
CID 143322096
(1-propylpiperidin-4-yl) 3-aminopropanoate
CID 70927210
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
(1-propylpiperidin-4-yl) 3-(4-propan-2-ylpiperazin-1-yl)propanoate
CID 70927205
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
ethyl 4-(4-carboxyoxypiperidin-1-yl)butanoate
CID 57137789
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
pyrrolidin-3-yl propanoate
CID 53409832
[1-(2-formamidoethyl)piperidin-4-yl] butanoate
CID 145305097
[(3R)-1-ethylpyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 97355933

Frequently Asked Questions

What is the IUPAC name of (4-propanoyloxypiperidin-1-yl)methanesulfinate?
The IUPAC name of (4-propanoyloxypiperidin-1-yl)methanesulfinate (CID 174458303) is (4-propanoyloxypiperidin-1-yl)methanesulfinate.
What is the SMILES notation for (4-propanoyloxypiperidin-1-yl)methanesulfinate?
The canonical SMILES for (4-propanoyloxypiperidin-1-yl)methanesulfinate is CCC(=O)OC1CCN(CS(=O)[O-])CC1.
What is the InChIKey of (4-propanoyloxypiperidin-1-yl)methanesulfinate?
The InChIKey is OEFATDGLQQOZRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO4S/c1-2-9(11)14-8-3-5-10(6-4-8)7-15(12)13/h8H,2-7H2,1H3,(H,12,13)/p-1.
What are the key properties of (4-propanoyloxypiperidin-1-yl)methanesulfinate?
(4-propanoyloxypiperidin-1-yl)methanesulfinate has a molecular weight of 234.30 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoyloxypiperidin-1-yl)methanesulfinate is sourced from PubChem (CID 174458303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).