2-butylsulfonyl-3-propyloxirane

C9H18O3S — CID 12950517

IUPAC2-butylsulfonyl-3-propyloxirane
SMILESCCCCS(=O)(=O)C1OC1CCC
InChIInChI=1S/C9H18O3S/c1-3-5-7-13(10,11)9-8(12-9)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyHYYLOPXABGWIBC-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.73
Rot. Bonds6

About 2-butylsulfonyl-3-propyloxirane

2-butylsulfonyl-3-propyloxirane (PubChem CID 12950517) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-butylsulfonyl-3-propyloxirane.

Molecular Properties

Compound Name2-butylsulfonyl-3-propyloxirane
PubChem CID12950517
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-butylsulfonyl-3-propyloxirane
SMILESCCCCS(=O)(=O)C1OC1CCC
InChIInChI=1S/C9H18O3S/c1-3-5-7-13(10,11)9-8(12-9)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyHYYLOPXABGWIBC-UHFFFAOYSA-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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Related Compounds

2-[2-(2-Methylpropane-2-sulfonyl)ethyl]oxirane
CID 165756025
2,3-Epoxypropyl ethyl sulfone
CID 12640995
2,3-Epoxypropyl butyl sulfone
CID 13284956
2-Decylsulfonyl-3-propyloxirane
CID 12950522
2,3-Epoxypropyl octyl sulfone
CID 13284957
(2S,3S)-2-octylsulfonyl-3-propyloxirane
CID 135000109
(2S,3S)-2-butylsulfonyl-3-propyloxirane
CID 135001169
(2R,3S)-2-(methylsulfonylmethyl)-3-propyloxirane
CID 9989806
2-(Tert-butylsulfonylmethyl)-3-methyloxirane
CID 14224805
2-Methoxy-1-(2-methoxypropylsulfonyl)propane
CID 316147
3-Pentyloxythiolane-1,1-dione
CID 3769744
2,2,4,6-Tetramethyl-1,3-oxathiane 3,3-dioxide
CID 20634299

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-3-propyloxirane?
The IUPAC name of 2-butylsulfonyl-3-propyloxirane (CID 12950517) is 2-butylsulfonyl-3-propyloxirane.
What is the SMILES notation for 2-butylsulfonyl-3-propyloxirane?
The canonical SMILES for 2-butylsulfonyl-3-propyloxirane is CCCCS(=O)(=O)C1OC1CCC.
What is the InChIKey of 2-butylsulfonyl-3-propyloxirane?
The InChIKey is HYYLOPXABGWIBC-UHFFFAOYSA-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.
What are the key properties of 2-butylsulfonyl-3-propyloxirane?
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 2-butylsulfonyl-3-propyloxirane is sourced from PubChem (CID 12950517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).