2-(butylsulfonylmethyl)thiirane

C7H14O2S2 — CID 13284971

IUPAC2-(butylsulfonylmethyl)thiirane
SMILESCCCCS(=O)(=O)CC1CS1
InChIInChI=1S/C7H14O2S2/c1-2-3-4-11(8,9)6-7-5-10-7/h7H,2-6H2,1H3
InChIKeyBLORBWJXVFSCPR-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.32
Rot. Bonds5

About 2-(butylsulfonylmethyl)thiirane

2-(butylsulfonylmethyl)thiirane (PubChem CID 13284971) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(butylsulfonylmethyl)thiirane.

Molecular Properties

Compound Name2-(butylsulfonylmethyl)thiirane
PubChem CID13284971
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name2-(butylsulfonylmethyl)thiirane
SMILESCCCCS(=O)(=O)CC1CS1
InChIInChI=1S/C7H14O2S2/c1-2-3-4-11(8,9)6-7-5-10-7/h7H,2-6H2,1H3
InChIKeyBLORBWJXVFSCPR-UHFFFAOYSA-N
XLogP1.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.32
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)thiirane?
The IUPAC name of 2-(butylsulfonylmethyl)thiirane (CID 13284971) is 2-(butylsulfonylmethyl)thiirane.
What is the SMILES notation for 2-(butylsulfonylmethyl)thiirane?
The canonical SMILES for 2-(butylsulfonylmethyl)thiirane is CCCCS(=O)(=O)CC1CS1.
What is the InChIKey of 2-(butylsulfonylmethyl)thiirane?
The InChIKey is BLORBWJXVFSCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-2-3-4-11(8,9)6-7-5-10-7/h7H,2-6H2,1H3.
What are the key properties of 2-(butylsulfonylmethyl)thiirane?
2-(butylsulfonylmethyl)thiirane has a molecular weight of 194.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylmethyl)thiirane is sourced from PubChem (CID 13284971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).