1-acetylpiperidine-4-sulfinate

C7H12NO3S- — CID 89194711

IUPAC1-acetylpiperidine-4-sulfinate
SMILESCC(=O)N1CCC(S(=O)[O-])CC1
InChIInChI=1S/C7H13NO3S/c1-6(9)8-4-2-7(3-5-8)12(10)11/h7H,2-5H2,1H3,(H,10,11)/p-1
InChIKeyJJHORLZUXLLXDA-UHFFFAOYSA-M
MW190.24 g/mol
LogP-0.12
Rot. Bonds1

About 1-acetylpiperidine-4-sulfinate

1-acetylpiperidine-4-sulfinate (PubChem CID 89194711) has the molecular formula C7H12NO3S- and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-acetylpiperidine-4-sulfinate.

Molecular Properties

Compound Name1-acetylpiperidine-4-sulfinate
PubChem CID89194711
Molecular FormulaC7H12NO3S-
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name1-acetylpiperidine-4-sulfinate
SMILESCC(=O)N1CCC(S(=O)[O-])CC1
InChIInChI=1S/C7H13NO3S/c1-6(9)8-4-2-7(3-5-8)12(10)11/h7H,2-5H2,1H3,(H,10,11)/p-1
InChIKeyJJHORLZUXLLXDA-UHFFFAOYSA-M
XLogP-0.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
1-[4-(2-methylphenyl)sulfinylpiperidin-1-yl]ethanone
CID 175880669
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
1-(4-aminopiperidin-1-yl)ethanone;ethane
CID 142912103
1-(4-nitropiperidin-1-yl)ethanone
CID 156884251
(3S)-1-acetylpyrrolidine-3-carbaldehyde
CID 93496150
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275

Frequently Asked Questions

What is the IUPAC name of 1-acetylpiperidine-4-sulfinate?
The IUPAC name of 1-acetylpiperidine-4-sulfinate (CID 89194711) is 1-acetylpiperidine-4-sulfinate.
What is the SMILES notation for 1-acetylpiperidine-4-sulfinate?
The canonical SMILES for 1-acetylpiperidine-4-sulfinate is CC(=O)N1CCC(S(=O)[O-])CC1.
What is the InChIKey of 1-acetylpiperidine-4-sulfinate?
The InChIKey is JJHORLZUXLLXDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO3S/c1-6(9)8-4-2-7(3-5-8)12(10)11/h7H,2-5H2,1H3,(H,10,11)/p-1.
What are the key properties of 1-acetylpiperidine-4-sulfinate?
1-acetylpiperidine-4-sulfinate has a molecular weight of 190.24 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpiperidine-4-sulfinate is sourced from PubChem (CID 89194711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).