2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one

C8H13NOS2 — CID 45096864

IUPAC2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one
SMILESCC(C)(C)C1(C)NC(=S)C(=O)S1
InChIInChI=1S/C8H13NOS2/c1-7(2,3)8(4)9-5(11)6(10)12-8/h1-4H3,(H,9,11)
InChIKeyFXNKKVFXJWEMOL-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.94
Rot. Bonds

About 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one

2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one (PubChem CID 45096864) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one
PubChem CID45096864
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one
SMILESCC(C)(C)C1(C)NC(=S)C(=O)S1
InChIInChI=1S/C8H13NOS2/c1-7(2,3)8(4)9-5(11)6(10)12-8/h1-4H3,(H,9,11)
InChIKeyFXNKKVFXJWEMOL-UHFFFAOYSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one?
The IUPAC name of 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one (CID 45096864) is 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one.
What is the SMILES notation for 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one?
The canonical SMILES for 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one is CC(C)(C)C1(C)NC(=S)C(=O)S1.
What is the InChIKey of 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one?
The InChIKey is FXNKKVFXJWEMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-7(2,3)8(4)9-5(11)6(10)12-8/h1-4H3,(H,9,11).
What are the key properties of 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one?
2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one has a molecular weight of 203.33 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-4-sulfanylidene-1,3-thiazolidin-5-one is sourced from PubChem (CID 45096864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).