2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate

C16H24NO2S+ — CID 167315845

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
SMILESCC(C)(OC(=O)CSc1ccccc1)C1CC[NH2+]CC1
InChIInChI=1S/C16H23NO2S/c1-16(2,13-8-10-17-11-9-13)19-15(18)12-20-14-6-4-3-5-7-14/h3-7,13,17H,8-12H2,1-2H3/p+1
InChIKeyBVXUVFCIIFOXHK-UHFFFAOYSA-O
MW294.44 g/mol
LogP2.07
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate (PubChem CID 167315845) has the molecular formula C16H24NO2S+ and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
PubChem CID167315845
Molecular FormulaC16H24NO2S+
Molecular Weight294.44 g/mol
Exact Mass294.15
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
SMILESCC(C)(OC(=O)CSc1ccccc1)C1CC[NH2+]CC1
InChIInChI=1S/C16H23NO2S/c1-16(2,13-8-10-17-11-9-13)19-15(18)12-20-14-6-4-3-5-7-14/h3-7,13,17H,8-12H2,1-2H3/p+1
InChIKeyBVXUVFCIIFOXHK-UHFFFAOYSA-O
XLogP2.07
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate (CID 167315845) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate is CC(C)(OC(=O)CSc1ccccc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate?
The InChIKey is BVXUVFCIIFOXHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO2S/c1-16(2,13-8-10-17-11-9-13)19-15(18)12-20-14-6-4-3-5-7-14/h3-7,13,17H,8-12H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate has a molecular weight of 294.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 167315845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).