S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate

C18H33NO2S — CID 21328924

IUPACS-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCC(=O)N1CCCCC1
InChIInChI=1S/C18H33NO2S/c1-17(20)22-16-12-7-5-3-2-4-6-9-13-18(21)19-14-10-8-11-15-19/h2-16H2,1H3
InChIKeyDBDNZRQXESRAQM-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.79
Rot. Bonds11

About S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate

S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate (PubChem CID 21328924) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate.

Molecular Properties

Compound NameS-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate
PubChem CID21328924
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC NameS-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCC(=O)N1CCCCC1
InChIInChI=1S/C18H33NO2S/c1-17(20)22-16-12-7-5-3-2-4-6-9-13-18(21)19-14-10-8-11-15-19/h2-16H2,1H3
InChIKeyDBDNZRQXESRAQM-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate
CID 89365124
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
7-methyl-1-piperidin-1-yloctane-1,6-dione
CID 166128163
2-methyl-2-(5-oxo-5-piperidin-1-ylpentyl)propanedioic acid
CID 67908804
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277

Frequently Asked Questions

What is the IUPAC name of S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate?
The IUPAC name of S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate (CID 21328924) is S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate.
What is the SMILES notation for S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate?
The canonical SMILES for S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate is CC(=O)SCCCCCCCCCCC(=O)N1CCCCC1.
What is the InChIKey of S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate?
The InChIKey is DBDNZRQXESRAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2S/c1-17(20)22-16-12-7-5-3-2-4-6-9-13-18(21)19-14-10-8-11-15-19/h2-16H2,1H3.
What are the key properties of S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate?
S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate has a molecular weight of 327.53 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate is sourced from PubChem (CID 21328924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).