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

C15H20O3S — CID 13123123

IUPAC(4S,5R)-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-/m0/s1
InChIKeyBLBNHTCZVJMSAH-PJFSTRORSA-N
MW280.39 g/mol
LogP2.83
Rot. Bonds2

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

(4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one (PubChem CID 13123123) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
PubChem CID13123123
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(4S,5R)-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-/m0/s1
InChIKeyBLBNHTCZVJMSAH-PJFSTRORSA-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

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

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117630932
2-(4,4-Dimethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117631430
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The IUPAC name of (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one (CID 13123123) is (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-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 (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
The InChIKey is BLBNHTCZVJMSAH-PJFSTRORSA-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-/m0/s1.
What are the key properties of (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one?
(4S,5R)-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 (4S,5R)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one is sourced from PubChem (CID 13123123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).