2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one

C16H25NO2S — CID 79553717

IUPAC2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCCN1C(=O)C1CCSC1
InChIInChI=1S/C16H25NO2S/c18-15-7-2-1-5-13(15)14-6-3-4-9-17(14)16(19)12-8-10-20-11-12/h12-14H,1-11H2
InChIKeyZNBMKUUUFBSNPW-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.88
Rot. Bonds2

About 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one

2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one (PubChem CID 79553717) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one
PubChem CID79553717
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCCN1C(=O)C1CCSC1
InChIInChI=1S/C16H25NO2S/c18-15-7-2-1-5-13(15)14-6-3-4-9-17(14)16(19)12-8-10-20-11-12/h12-14H,1-11H2
InChIKeyZNBMKUUUFBSNPW-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one (CID 79553717) is 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCCN1C(=O)C1CCSC1.
What is the InChIKey of 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one?
The InChIKey is ZNBMKUUUFBSNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c18-15-7-2-1-5-13(15)14-6-3-4-9-17(14)16(19)12-8-10-20-11-12/h12-14H,1-11H2.
What are the key properties of 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one?
2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one has a molecular weight of 295.45 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79553717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).