(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane

C12H16O3S — CID 101169297

IUPAC(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane
SMILESCC(C)(C)[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-12(2,3)10-11(15-10)16(13,14)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyCXKGJGXRBGIMBP-MNOVXSKESA-N
MW240.32 g/mol
LogP2.23
Rot. Bonds2

About (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane

(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane (PubChem CID 101169297) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane
PubChem CID101169297
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane
SMILESCC(C)(C)[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-12(2,3)10-11(15-10)16(13,14)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyCXKGJGXRBGIMBP-MNOVXSKESA-N
XLogP2.23
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane
CID 97110826
(2S,3S)-2-(benzenesulfonyl)-3-naphthalen-1-yloxirane
CID 101169290
(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
CID 135001050
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
[1-[(2S,3S)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134937814
(2S,3S)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)oxirane
CID 11131920
(1R,2S,4R)-2-(benzenesulfonyl)-4-tert-butylcyclohexan-1-ol
CID 15444149
(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102061085
(2S,5S)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 134986313

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane?
The IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane (CID 101169297) is (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane.
What is the SMILES notation for (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane?
The canonical SMILES for (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane is CC(C)(C)[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane?
The InChIKey is CXKGJGXRBGIMBP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,3)10-11(15-10)16(13,14)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1.
What are the key properties of (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane?
(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane has a molecular weight of 240.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane is sourced from PubChem (CID 101169297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).