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

C11H14O3S — CID 131846524

IUPAC(2S,3S)-2-(benzenesulfonyl)-3-propyloxirane
SMILESCCC[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-6-10-11(14-10)15(12,13)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3/t10-,11-/m0/s1
InChIKeyHHWLYELAAKRISJ-QWRGUYRKSA-N
MW226.30 g/mol
LogP1.99
Rot. Bonds4

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

(2S,3S)-2-(benzenesulfonyl)-3-propyloxirane (PubChem CID 131846524) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-(benzenesulfonyl)-3-propyloxirane
PubChem CID131846524
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(2S,3S)-2-(benzenesulfonyl)-3-propyloxirane
SMILESCCC[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-6-10-11(14-10)15(12,13)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3/t10-,11-/m0/s1
InChIKeyHHWLYELAAKRISJ-QWRGUYRKSA-N
XLogP1.99
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.99
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

(Ethylsulphonyl)benzene
CID 69032
Butyl phenyl sulfone
CID 238507
((1-Methylethyl)sulfonyl)benzene
CID 199476
Methoxymethyl Phenyl Sulfone
CID 366072
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Phenylsulfonyl)ethanol
CID 30202
2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
1-(Phenylsulfonyl)butan-2-one
CID 11031155
3-Methyl-3-((phenylsulfinyl)methyl)oxetane
CID 129038017
Phenylsulfonylacetone
CID 735827
Benzene, (propylsulfonyl)-
CID 139508
2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane?
The IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane (CID 131846524) is (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane.
What is the SMILES notation for (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane?
The canonical SMILES for (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane is CCC[C@@H]1O[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane?
The InChIKey is HHWLYELAAKRISJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-6-10-11(14-10)15(12,13)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-(benzenesulfonyl)-3-propyloxirane?
(2S,3S)-2-(benzenesulfonyl)-3-propyloxirane has a molecular weight of 226.30 g/mol, XLogP of 1.99, 4 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-propyloxirane is sourced from PubChem (CID 131846524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).