3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H25NO2S2 — CID 163433574

IUPAC3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)CC(C)(C(=O)N1C(=O)CSC1=S)C(C)(C)C
InChIInChI=1S/C15H25NO2S2/c1-13(2,3)9-15(7,14(4,5)6)11(18)16-10(17)8-20-12(16)19/h8-9H2,1-7H3
InChIKeyASNPVIDHHDWFPD-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.86
Rot. Bonds2

About 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 163433574) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID163433574
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC Name3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)CC(C)(C(=O)N1C(=O)CSC1=S)C(C)(C)C
InChIInChI=1S/C15H25NO2S2/c1-13(2,3)9-15(7,14(4,5)6)11(18)16-10(17)8-20-12(16)19/h8-9H2,1-7H3
InChIKeyASNPVIDHHDWFPD-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 163433574) is 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)CC(C)(C(=O)N1C(=O)CSC1=S)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ASNPVIDHHDWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-13(2,3)9-15(7,14(4,5)6)11(18)16-10(17)8-20-12(16)19/h8-9H2,1-7H3.
What are the key properties of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 315.50 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 163433574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).