(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one

C15H20O3S — CID 13123124

IUPAC(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
SMILESCc1ccc([S@](=O)[C@@H]2CC(=O)O[C@H]2C(C)(C)C)cc1
InChIInChI=1S/C15H20O3S/c1-10-5-7-11(8-6-10)19(17)12-9-13(16)18-14(12)15(2,3)4/h5-8,12,14H,9H2,1-4H3/t12-,14-,19+/m1/s1
InChIKeyBLBNHTCZVJMSAH-TVZGQMOCSA-N
MW280.39 g/mol
LogP2.83
Rot. Bonds2

About (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one

(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one (PubChem CID 13123124) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
PubChem CID13123124
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
SMILESCc1ccc([S@](=O)[C@@H]2CC(=O)O[C@H]2C(C)(C)C)cc1
InChIInChI=1S/C15H20O3S/c1-10-5-7-11(8-6-10)19(17)12-9-13(16)18-14(12)15(2,3)4/h5-8,12,14H,9H2,1-4H3/t12-,14-,19+/m1/s1
InChIKeyBLBNHTCZVJMSAH-TVZGQMOCSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The IUPAC name of (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one (CID 13123124) is (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one is Cc1ccc([S@](=O)[C@@H]2CC(=O)O[C@H]2C(C)(C)C)cc1.
What is the InChIKey of (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The InChIKey is BLBNHTCZVJMSAH-TVZGQMOCSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10-5-7-11(8-6-10)19(17)12-9-13(16)18-14(12)15(2,3)4/h5-8,12,14H,9H2,1-4H3/t12-,14-,19+/m1/s1.
What are the key properties of (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one is sourced from PubChem (CID 13123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).