2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate

C10H19NO2S — CID 168757919

IUPAC2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
SMILESCC(C)(OC(=O)CS)C1CCNCC1
InChIInChI=1S/C10H19NO2S/c1-10(2,13-9(12)7-14)8-3-5-11-6-4-8/h8,11,14H,3-7H2,1-2H3
InChIKeyXQFYUBIIEZAGRD-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.24
Rot. Bonds3

About 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate

2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate (PubChem CID 168757919) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
PubChem CID168757919
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
SMILESCC(C)(OC(=O)CS)C1CCNCC1
InChIInChI=1S/C10H19NO2S/c1-10(2,13-9(12)7-14)8-3-5-11-6-4-8/h8,11,14H,3-7H2,1-2H3
InChIKeyXQFYUBIIEZAGRD-UHFFFAOYSA-N
XLogP1.24
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-4-ylpropan-2-yl 3,3-difluorobutanoate
CID 157326852
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
2-piperidin-4-ylpropan-2-yl (Z)-hex-3-enoate
CID 155075694
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,4-dicarboxylate
CID 155075621
2-piperidin-4-ylpropan-2-yl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
CID 170252631

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate (CID 168757919) is 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate is CC(C)(OC(=O)CS)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate?
The InChIKey is XQFYUBIIEZAGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,13-9(12)7-14)8-3-5-11-6-4-8/h8,11,14H,3-7H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate?
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate has a molecular weight of 217.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate is sourced from PubChem (CID 168757919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).