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

C9H18O3S — CID 135001169

IUPAC(2S,3S)-2-butylsulfonyl-3-propyloxirane
SMILESCCCCS(=O)(=O)[C@@H]1O[C@H]1CCC
InChIInChI=1S/C9H18O3S/c1-3-5-7-13(10,11)9-8(12-9)6-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyHYYLOPXABGWIBC-IUCAKERBSA-N
MW206.31 g/mol
LogP1.73
Rot. Bonds6

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

(2S,3S)-2-butylsulfonyl-3-propyloxirane (PubChem CID 135001169) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is (2S,3S)-2-butylsulfonyl-3-propyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-butylsulfonyl-3-propyloxirane
PubChem CID135001169
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name(2S,3S)-2-butylsulfonyl-3-propyloxirane
SMILESCCCCS(=O)(=O)[C@@H]1O[C@H]1CCC
InChIInChI=1S/C9H18O3S/c1-3-5-7-13(10,11)9-8(12-9)6-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyHYYLOPXABGWIBC-IUCAKERBSA-N
XLogP1.73
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butylsulfonyl-3-propyloxirane?
The IUPAC name of (2S,3S)-2-butylsulfonyl-3-propyloxirane (CID 135001169) is (2S,3S)-2-butylsulfonyl-3-propyloxirane.
What is the SMILES notation for (2S,3S)-2-butylsulfonyl-3-propyloxirane?
The canonical SMILES for (2S,3S)-2-butylsulfonyl-3-propyloxirane is CCCCS(=O)(=O)[C@@H]1O[C@H]1CCC.
What is the InChIKey of (2S,3S)-2-butylsulfonyl-3-propyloxirane?
The InChIKey is HYYLOPXABGWIBC-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-5-7-13(10,11)9-8(12-9)6-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-butylsulfonyl-3-propyloxirane?
(2S,3S)-2-butylsulfonyl-3-propyloxirane has a molecular weight of 206.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butylsulfonyl-3-propyloxirane is sourced from PubChem (CID 135001169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).