1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one

C14H23NO2S — CID 80594435

IUPAC1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCN1C(=O)C1CCCCS1
InChIInChI=1S/C14H23NO2S/c1-11(16)10-12-6-2-4-8-15(12)14(17)13-7-3-5-9-18-13/h12-13H,2-10H2,1H3
InChIKeyKCWHRRIUJPFMGR-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.63
Rot. Bonds3

About 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one

1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one (PubChem CID 80594435) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one
PubChem CID80594435
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCN1C(=O)C1CCCCS1
InChIInChI=1S/C14H23NO2S/c1-11(16)10-12-6-2-4-8-15(12)14(17)13-7-3-5-9-18-13/h12-13H,2-10H2,1H3
InChIKeyKCWHRRIUJPFMGR-UHFFFAOYSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595775
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595569
[2-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80596527
1-[1-(cycloheptanecarbonyl)azepan-2-yl]propan-2-one
CID 79553595
1-[1-(2,2-dimethylcyclopropanecarbonyl)azepan-2-yl]propan-2-one
CID 107001622
1-[1-(2,2-dimethylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one
CID 107178848
(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
CID 80594026
(2R)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594021
1-[1-(2-cycloheptylacetyl)azepan-2-yl]propan-2-one
CID 114457934
1-[1-(2-cyclopropylacetyl)azepan-2-yl]propan-2-one
CID 79553061
1-[1-(2-cyclohexylacetyl)azepan-2-yl]propan-2-one
CID 79552906

Frequently Asked Questions

What is the IUPAC name of 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one (CID 80594435) is 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one is CC(=O)CC1CCCCN1C(=O)C1CCCCS1.
What is the InChIKey of 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one?
The InChIKey is KCWHRRIUJPFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(16)10-12-6-2-4-8-15(12)14(17)13-7-3-5-9-18-13/h12-13H,2-10H2,1H3.
What are the key properties of 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one?
1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one has a molecular weight of 269.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one is sourced from PubChem (CID 80594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).