(2-sulfanylidenepiperidin-1-yl) acetate

C7H11NO2S — CID 122591654

IUPAC(2-sulfanylidenepiperidin-1-yl) acetate
SMILESCC(=O)ON1CCCCC1=S
InChIInChI=1S/C7H11NO2S/c1-6(9)10-8-5-3-2-4-7(8)11/h2-5H2,1H3
InChIKeyRNYGLDOCSOXRHK-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.28
Rot. Bonds1

About (2-sulfanylidenepiperidin-1-yl) acetate

(2-sulfanylidenepiperidin-1-yl) acetate (PubChem CID 122591654) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (2-sulfanylidenepiperidin-1-yl) acetate.

Molecular Properties

Compound Name(2-sulfanylidenepiperidin-1-yl) acetate
PubChem CID122591654
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(2-sulfanylidenepiperidin-1-yl) acetate
SMILESCC(=O)ON1CCCCC1=S
InChIInChI=1S/C7H11NO2S/c1-6(9)10-8-5-3-2-4-7(8)11/h2-5H2,1H3
InChIKeyRNYGLDOCSOXRHK-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1,3-thiazinan-3-yl) acetate
CID 122591661
(2-sulfanylidene-1,3-diazinan-1-yl) acetate
CID 122591655
azepan-1-yl acetate
CID 67537261
[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
CID 45118753
[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate
CID 100936893
benzene;piperidin-1-yl acetate
CID 66953580
1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 88748317
2-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)propan-1-one
CID 14166864
ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
CID 71395056
(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate
CID 144851597
[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl] acetate
CID 21477553
1-tert-butylazetidine-2-thione;1-tert-butylpiperidine-2-thione;1-tert-butylpyrrolidine-2-thione
CID 162149007

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidenepiperidin-1-yl) acetate?
The IUPAC name of (2-sulfanylidenepiperidin-1-yl) acetate (CID 122591654) is (2-sulfanylidenepiperidin-1-yl) acetate.
What is the SMILES notation for (2-sulfanylidenepiperidin-1-yl) acetate?
The canonical SMILES for (2-sulfanylidenepiperidin-1-yl) acetate is CC(=O)ON1CCCCC1=S.
What is the InChIKey of (2-sulfanylidenepiperidin-1-yl) acetate?
The InChIKey is RNYGLDOCSOXRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-6(9)10-8-5-3-2-4-7(8)11/h2-5H2,1H3.
What are the key properties of (2-sulfanylidenepiperidin-1-yl) acetate?
(2-sulfanylidenepiperidin-1-yl) acetate has a molecular weight of 173.24 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidenepiperidin-1-yl) acetate is sourced from PubChem (CID 122591654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).