1-thiomorpholin-4-ylhexadecan-1-one

C20H39NOS — CID 54266223

IUPAC1-thiomorpholin-4-ylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCSCC1
InChIInChI=1S/C20H39NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(22)21-16-18-23-19-17-21/h2-19H2,1H3
InChIKeyRGYKGGMINCEQHF-UHFFFAOYSA-N
MW341.61 g/mol
LogP6.04
Rot. Bonds14

About 1-thiomorpholin-4-ylhexadecan-1-one

1-thiomorpholin-4-ylhexadecan-1-one (PubChem CID 54266223) has the molecular formula C20H39NOS and a molecular weight of 341.61 g/mol. Its IUPAC name is 1-thiomorpholin-4-ylhexadecan-1-one.

Molecular Properties

Compound Name1-thiomorpholin-4-ylhexadecan-1-one
PubChem CID54266223
Molecular FormulaC20H39NOS
Molecular Weight341.61 g/mol
Exact Mass341.28
IUPAC Name1-thiomorpholin-4-ylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCSCC1
InChIInChI=1S/C20H39NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(22)21-16-18-23-19-17-21/h2-19H2,1H3
InChIKeyRGYKGGMINCEQHF-UHFFFAOYSA-N
XLogP6.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
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Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-ylhexadecan-1-one?
The IUPAC name of 1-thiomorpholin-4-ylhexadecan-1-one (CID 54266223) is 1-thiomorpholin-4-ylhexadecan-1-one.
What is the SMILES notation for 1-thiomorpholin-4-ylhexadecan-1-one?
The canonical SMILES for 1-thiomorpholin-4-ylhexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-ylhexadecan-1-one?
The InChIKey is RGYKGGMINCEQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(22)21-16-18-23-19-17-21/h2-19H2,1H3.
What are the key properties of 1-thiomorpholin-4-ylhexadecan-1-one?
1-thiomorpholin-4-ylhexadecan-1-one has a molecular weight of 341.61 g/mol, XLogP of 6.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-ylhexadecan-1-one is sourced from PubChem (CID 54266223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).