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

C17H31NOS2 — CID 10065180

IUPAC1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C17H31NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)18-14-15-21-17(18)20/h2-15H2,1H3
InChIKeyXBEFNNHCBHARNO-UHFFFAOYSA-N
MW329.58 g/mol
LogP5.55
Rot. Bonds12

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

1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one (PubChem CID 10065180) has the molecular formula C17H31NOS2 and a molecular weight of 329.58 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one
PubChem CID10065180
Molecular FormulaC17H31NOS2
Molecular Weight329.58 g/mol
Exact Mass329.18
IUPAC Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C17H31NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)18-14-15-21-17(18)20/h2-15H2,1H3
InChIKeyXBEFNNHCBHARNO-UHFFFAOYSA-N
XLogP5.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.58
LogP ≤ 55.55
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)tetradecan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one (CID 10065180) is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)N1CCSC1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one?
The InChIKey is XBEFNNHCBHARNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)18-14-15-21-17(18)20/h2-15H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one?
1-(2-sulfanylidene-1,3-thiazolidin-3-yl)tetradecan-1-one has a molecular weight of 329.58 g/mol, XLogP of 5.55, 12 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)tetradecan-1-one is sourced from PubChem (CID 10065180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).