2-(butylsulfinylmethyl)thiirane

C7H14OS2 — CID 13284966

IUPAC2-(butylsulfinylmethyl)thiirane
SMILESCCCCS(=O)CC1CS1
InChIInChI=1S/C7H14OS2/c1-2-3-4-10(8)6-7-5-9-7/h7H,2-6H2,1H3
InChIKeyWYOKIFRXPHADOD-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.65
Rot. Bonds5

About 2-(butylsulfinylmethyl)thiirane

2-(butylsulfinylmethyl)thiirane (PubChem CID 13284966) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-(butylsulfinylmethyl)thiirane.

Molecular Properties

Compound Name2-(butylsulfinylmethyl)thiirane
PubChem CID13284966
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name2-(butylsulfinylmethyl)thiirane
SMILESCCCCS(=O)CC1CS1
InChIInChI=1S/C7H14OS2/c1-2-3-4-10(8)6-7-5-9-7/h7H,2-6H2,1H3
InChIKeyWYOKIFRXPHADOD-UHFFFAOYSA-N
XLogP1.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(butylsulfinylmethyl)thiirane?
The IUPAC name of 2-(butylsulfinylmethyl)thiirane (CID 13284966) is 2-(butylsulfinylmethyl)thiirane.
What is the SMILES notation for 2-(butylsulfinylmethyl)thiirane?
The canonical SMILES for 2-(butylsulfinylmethyl)thiirane is CCCCS(=O)CC1CS1.
What is the InChIKey of 2-(butylsulfinylmethyl)thiirane?
The InChIKey is WYOKIFRXPHADOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-2-3-4-10(8)6-7-5-9-7/h7H,2-6H2,1H3.
What are the key properties of 2-(butylsulfinylmethyl)thiirane?
2-(butylsulfinylmethyl)thiirane has a molecular weight of 178.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfinylmethyl)thiirane is sourced from PubChem (CID 13284966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).