1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one

C22H39NO2S — CID 139651063

IUPAC1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)[C@@H]1CC(=S)N(C(C)=O)C1
InChIInChI=1S/C22H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)20-17-22(26)23(18-20)19(2)24/h20H,3-18H2,1-2H3/t20-/m1/s1
InChIKeyWLIQEADNWYAMFI-HXUWFJFHSA-N
MW381.63 g/mol
LogP6.23
Rot. Bonds15

About 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one

1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one (PubChem CID 139651063) has the molecular formula C22H39NO2S and a molecular weight of 381.63 g/mol. Its IUPAC name is 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one
PubChem CID139651063
Molecular FormulaC22H39NO2S
Molecular Weight381.63 g/mol
Exact Mass381.27
IUPAC Name1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)[C@@H]1CC(=S)N(C(C)=O)C1
InChIInChI=1S/C22H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)20-17-22(26)23(18-20)19(2)24/h20H,3-18H2,1-2H3/t20-/m1/s1
InChIKeyWLIQEADNWYAMFI-HXUWFJFHSA-N
XLogP6.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one?
The IUPAC name of 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one (CID 139651063) is 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one.
What is the SMILES notation for 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one?
The canonical SMILES for 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)[C@@H]1CC(=S)N(C(C)=O)C1.
What is the InChIKey of 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one?
The InChIKey is WLIQEADNWYAMFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)20-17-22(26)23(18-20)19(2)24/h20H,3-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one?
1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one has a molecular weight of 381.63 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-acetyl-5-sulfanylidenepyrrolidin-3-yl]hexadecan-1-one is sourced from PubChem (CID 139651063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).