1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one

C19H35NOS2 — CID 10021262

IUPAC1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C19H35NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-16-17-23-19(20)22/h2-17H2,1H3
InChIKeyZJTKQOXRNHAWTH-UHFFFAOYSA-N
MW357.63 g/mol
LogP6.33
Rot. Bonds14

About 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one

1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one (PubChem CID 10021262) has the molecular formula C19H35NOS2 and a molecular weight of 357.63 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one
PubChem CID10021262
Molecular FormulaC19H35NOS2
Molecular Weight357.63 g/mol
Exact Mass357.22
IUPAC Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C19H35NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-16-17-23-19(20)22/h2-17H2,1H3
InChIKeyZJTKQOXRNHAWTH-UHFFFAOYSA-N
XLogP6.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one (CID 10021262) is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CCSC1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one?
The InChIKey is ZJTKQOXRNHAWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-16-17-23-19(20)22/h2-17H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one?
1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one has a molecular weight of 357.63 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexadecan-1-one is sourced from PubChem (CID 10021262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).