1-(1-methylpiperidin-3-yl)-2-sulfanylethanone

C8H15NOS — CID 116829941

IUPAC1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
SMILESCN1CCCC(C(=O)CS)C1
InChIInChI=1S/C8H15NOS/c1-9-4-2-3-7(5-9)8(10)6-11/h7,11H,2-6H2,1H3
InChIKeyPSXYQRKUJKOQGM-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.83
Rot. Bonds2

About 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone

1-(1-methylpiperidin-3-yl)-2-sulfanylethanone (PubChem CID 116829941) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
PubChem CID116829941
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
SMILESCN1CCCC(C(=O)CS)C1
InChIInChI=1S/C8H15NOS/c1-9-4-2-3-7(5-9)8(10)6-11/h7,11H,2-6H2,1H3
InChIKeyPSXYQRKUJKOQGM-UHFFFAOYSA-N
XLogP0.83
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
1-methylpiperidine-3-carbothioic S-acid
CID 116918903
3-amino-3-methyl-1-(1-methylpiperidin-3-yl)butan-1-one
CID 116915795
2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
CID 115043394
2-(ethylamino)-1-(1-methylpiperidin-3-yl)ethanone
CID 116916675
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
1-(1-methylpiperidin-3-yl)-3-piperazin-1-ylpropan-1-one
CID 116918923
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione
CID 116822710
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
N-(1-methylpiperidine-3-carbonyl)carbamate
CID 21202727

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone?
The IUPAC name of 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone (CID 116829941) is 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone is CN1CCCC(C(=O)CS)C1.
What is the InChIKey of 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone?
The InChIKey is PSXYQRKUJKOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-9-4-2-3-7(5-9)8(10)6-11/h7,11H,2-6H2,1H3.
What are the key properties of 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone?
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone has a molecular weight of 173.28 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-3-yl)-2-sulfanylethanone is sourced from PubChem (CID 116829941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).