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

C12H16O3S — CID 135056719

IUPAC(2S,3S)-2-(benzenesulfonyl)-3-butyloxirane
SMILESCCCC[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-2-3-9-11-12(15-11)16(13,14)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-,12-/m0/s1
InChIKeyTWESOSPKCFFKRU-RYUDHWBXSA-N
MW240.32 g/mol
LogP2.38
Rot. Bonds5

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

(2S,3S)-2-(benzenesulfonyl)-3-butyloxirane (PubChem CID 135056719) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-(benzenesulfonyl)-3-butyloxirane
PubChem CID135056719
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(2S,3S)-2-(benzenesulfonyl)-3-butyloxirane
SMILESCCCC[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-2-3-9-11-12(15-11)16(13,14)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-,12-/m0/s1
InChIKeyTWESOSPKCFFKRU-RYUDHWBXSA-N
XLogP2.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.38
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

2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
2-Ethoxyethylsulfonylbenzene
CID 44377531
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
[3-(Benzenesulfonyl)-4-methylsulfonyloxybutyl] methanesulfonate
CID 282525
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
2-Octoxyethylsulfonylbenzene
CID 44377556
1-(Benzenesulfonyl)propan-2-ol
CID 547258
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
1-(Phenylsulfinyl)propan-2-ol
CID 12619450

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane?
The IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane (CID 135056719) is (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane.
What is the SMILES notation for (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane?
The canonical SMILES for (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane is CCCC[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane?
The InChIKey is TWESOSPKCFFKRU-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-3-9-11-12(15-11)16(13,14)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-(benzenesulfonyl)-3-butyloxirane?
(2S,3S)-2-(benzenesulfonyl)-3-butyloxirane has a molecular weight of 240.32 g/mol, XLogP of 2.38, 5 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-butyloxirane is sourced from PubChem (CID 135056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).