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

C13H26O3S — CID 135000109

IUPAC(2S,3S)-2-octylsulfonyl-3-propyloxirane
SMILESCCCCCCCCS(=O)(=O)[C@@H]1O[C@H]1CCC
InChIInChI=1S/C13H26O3S/c1-3-5-6-7-8-9-11-17(14,15)13-12(16-13)10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyLQSBIVUBPODXTH-STQMWFEESA-N
MW262.41 g/mol
LogP3.29
Rot. Bonds10

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

(2S,3S)-2-octylsulfonyl-3-propyloxirane (PubChem CID 135000109) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is (2S,3S)-2-octylsulfonyl-3-propyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-octylsulfonyl-3-propyloxirane
PubChem CID135000109
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name(2S,3S)-2-octylsulfonyl-3-propyloxirane
SMILESCCCCCCCCS(=O)(=O)[C@@H]1O[C@H]1CCC
InChIInChI=1S/C13H26O3S/c1-3-5-6-7-8-9-11-17(14,15)13-12(16-13)10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyLQSBIVUBPODXTH-STQMWFEESA-N
XLogP3.29
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-octylsulfonyl-3-propyloxirane?
The IUPAC name of (2S,3S)-2-octylsulfonyl-3-propyloxirane (CID 135000109) is (2S,3S)-2-octylsulfonyl-3-propyloxirane.
What is the SMILES notation for (2S,3S)-2-octylsulfonyl-3-propyloxirane?
The canonical SMILES for (2S,3S)-2-octylsulfonyl-3-propyloxirane is CCCCCCCCS(=O)(=O)[C@@H]1O[C@H]1CCC.
What is the InChIKey of (2S,3S)-2-octylsulfonyl-3-propyloxirane?
The InChIKey is LQSBIVUBPODXTH-STQMWFEESA-N. The full InChI is InChI=1S/C13H26O3S/c1-3-5-6-7-8-9-11-17(14,15)13-12(16-13)10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-octylsulfonyl-3-propyloxirane?
(2S,3S)-2-octylsulfonyl-3-propyloxirane has a molecular weight of 262.41 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-octylsulfonyl-3-propyloxirane is sourced from PubChem (CID 135000109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).