(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one

C16H22O2S2 — CID 901657

IUPAC(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one
SMILESCC(C)(C)[C@H]1C=C(C2=C[C@H](C(C)(C)C)SC2=O)C(=O)S1
InChIInChI=1S/C16H22O2S2/c1-15(2,3)11-7-9(13(17)19-11)10-8-12(16(4,5)6)20-14(10)18/h7-8,11-12H,1-6H3/t11-,12-/m1/s1
InChIKeySZWAIPPJKMZPOG-VXGBXAGGSA-N
MW310.48 g/mol
LogP4.22
Rot. Bonds1

About (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one

(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one (PubChem CID 901657) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one.

Molecular Properties

Compound Name(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one
PubChem CID901657
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one
SMILESCC(C)(C)[C@H]1C=C(C2=C[C@H](C(C)(C)C)SC2=O)C(=O)S1
InChIInChI=1S/C16H22O2S2/c1-15(2,3)11-7-9(13(17)19-11)10-8-12(16(4,5)6)20-14(10)18/h7-8,11-12H,1-6H3/t11-,12-/m1/s1
InChIKeySZWAIPPJKMZPOG-VXGBXAGGSA-N
XLogP4.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one?
The IUPAC name of (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one (CID 901657) is (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one.
What is the SMILES notation for (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one?
The canonical SMILES for (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one is CC(C)(C)[C@H]1C=C(C2=C[C@H](C(C)(C)C)SC2=O)C(=O)S1.
What is the InChIKey of (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one?
The InChIKey is SZWAIPPJKMZPOG-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-15(2,3)11-7-9(13(17)19-11)10-8-12(16(4,5)6)20-14(10)18/h7-8,11-12H,1-6H3/t11-,12-/m1/s1.
What are the key properties of (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one?
(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one has a molecular weight of 310.48 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one is sourced from PubChem (CID 901657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).