1-(4-sulfanylpiperidin-1-yl)ethanone

C7H13NOS — CID 91167607

IUPAC1-(4-sulfanylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(S)CC1
InChIInChI=1S/C7H13NOS/c1-6(9)8-4-2-7(10)3-5-8/h7,10H,2-5H2,1H3
InChIKeyQHCIOIOPAWZEHI-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.93
Rot. Bonds

About 1-(4-sulfanylpiperidin-1-yl)ethanone

1-(4-sulfanylpiperidin-1-yl)ethanone (PubChem CID 91167607) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-(4-sulfanylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-sulfanylpiperidin-1-yl)ethanone
PubChem CID91167607
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1-(4-sulfanylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(S)CC1
InChIInChI=1S/C7H13NOS/c1-6(9)8-4-2-7(10)3-5-8/h7,10H,2-5H2,1H3
InChIKeyQHCIOIOPAWZEHI-UHFFFAOYSA-N
XLogP0.93
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
1-(4-aminopiperidin-1-yl)ethanone;ethane
CID 142912103
1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone
CID 131008445
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
N-(1-acetylpiperidin-4-yl)acetamide
CID 23402928
1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
1-(4-tert-butylpiperidin-1-yl)ethanone;ethane
CID 165078981

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(4-sulfanylpiperidin-1-yl)ethanone (CID 91167607) is 1-(4-sulfanylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-sulfanylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(4-sulfanylpiperidin-1-yl)ethanone is CC(=O)N1CCC(S)CC1.
What is the InChIKey of 1-(4-sulfanylpiperidin-1-yl)ethanone?
The InChIKey is QHCIOIOPAWZEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-6(9)8-4-2-7(10)3-5-8/h7,10H,2-5H2,1H3.
What are the key properties of 1-(4-sulfanylpiperidin-1-yl)ethanone?
1-(4-sulfanylpiperidin-1-yl)ethanone has a molecular weight of 159.25 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylpiperidin-1-yl)ethanone is sourced from PubChem (CID 91167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).