2-(2,2-difluoro-3-methylbutyl)thiirane

C7H12F2S — CID 89167350

IUPAC2-(2,2-difluoro-3-methylbutyl)thiirane
SMILESCC(C)C(F)(F)CC1CS1
InChIInChI=1S/C7H12F2S/c1-5(2)7(8,9)3-6-4-10-6/h5-6H,3-4H2,1-2H3
InChIKeyGCOGFTKKCUKLSX-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.78
Rot. Bonds3

About 2-(2,2-difluoro-3-methylbutyl)thiirane

2-(2,2-difluoro-3-methylbutyl)thiirane (PubChem CID 89167350) has the molecular formula C7H12F2S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-methylbutyl)thiirane.

Molecular Properties

Compound Name2-(2,2-difluoro-3-methylbutyl)thiirane
PubChem CID89167350
Molecular FormulaC7H12F2S
Molecular Weight166.24 g/mol
Exact Mass166.06
IUPAC Name2-(2,2-difluoro-3-methylbutyl)thiirane
SMILESCC(C)C(F)(F)CC1CS1
InChIInChI=1S/C7H12F2S/c1-5(2)7(8,9)3-6-4-10-6/h5-6H,3-4H2,1-2H3
InChIKeyGCOGFTKKCUKLSX-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,2-difluoro-3-methylbutyl)thiirane?
The IUPAC name of 2-(2,2-difluoro-3-methylbutyl)thiirane (CID 89167350) is 2-(2,2-difluoro-3-methylbutyl)thiirane.
What is the SMILES notation for 2-(2,2-difluoro-3-methylbutyl)thiirane?
The canonical SMILES for 2-(2,2-difluoro-3-methylbutyl)thiirane is CC(C)C(F)(F)CC1CS1.
What is the InChIKey of 2-(2,2-difluoro-3-methylbutyl)thiirane?
The InChIKey is GCOGFTKKCUKLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2S/c1-5(2)7(8,9)3-6-4-10-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2,2-difluoro-3-methylbutyl)thiirane?
2-(2,2-difluoro-3-methylbutyl)thiirane has a molecular weight of 166.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-methylbutyl)thiirane is sourced from PubChem (CID 89167350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).