2-(butylsulfonylmethyl)oxirane

C7H14O3S — CID 13284956

IUPAC2-(butylsulfonylmethyl)oxirane
SMILESCCCCS(=O)(=O)CC1CO1
InChIInChI=1S/C7H14O3S/c1-2-3-4-11(8,9)6-7-5-10-7/h7H,2-6H2,1H3
InChIKeyWAHFAGJLYSMIAW-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.60
Rot. Bonds5

About 2-(butylsulfonylmethyl)oxirane

2-(butylsulfonylmethyl)oxirane (PubChem CID 13284956) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(butylsulfonylmethyl)oxirane.

Molecular Properties

Compound Name2-(butylsulfonylmethyl)oxirane
PubChem CID13284956
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(butylsulfonylmethyl)oxirane
SMILESCCCCS(=O)(=O)CC1CO1
InChIInChI=1S/C7H14O3S/c1-2-3-4-11(8,9)6-7-5-10-7/h7H,2-6H2,1H3
InChIKeyWAHFAGJLYSMIAW-UHFFFAOYSA-N
XLogP0.60
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.60
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 2-(butylsulfonylmethyl)oxirane?
The IUPAC name of 2-(butylsulfonylmethyl)oxirane (CID 13284956) is 2-(butylsulfonylmethyl)oxirane.
What is the SMILES notation for 2-(butylsulfonylmethyl)oxirane?
The canonical SMILES for 2-(butylsulfonylmethyl)oxirane is CCCCS(=O)(=O)CC1CO1.
What is the InChIKey of 2-(butylsulfonylmethyl)oxirane?
The InChIKey is WAHFAGJLYSMIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-4-11(8,9)6-7-5-10-7/h7H,2-6H2,1H3.
What are the key properties of 2-(butylsulfonylmethyl)oxirane?
2-(butylsulfonylmethyl)oxirane has a molecular weight of 178.25 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylmethyl)oxirane is sourced from PubChem (CID 13284956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).