3,3-difluoro-1-methylsulfanylcyclobutan-1-ol

C5H8F2OS — CID 167219253

IUPAC3,3-difluoro-1-methylsulfanylcyclobutan-1-ol
SMILESCSC1(O)CC(F)(F)C1
InChIInChI=1S/C5H8F2OS/c1-9-5(8)2-4(6,7)3-5/h8H,2-3H2,1H3
InChIKeyLJUPJBBBTUYUBQ-UHFFFAOYSA-N
MW154.18 g/mol
LogP1.47
Rot. Bonds1

About 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol

3,3-difluoro-1-methylsulfanylcyclobutan-1-ol (PubChem CID 167219253) has the molecular formula C5H8F2OS and a molecular weight of 154.18 g/mol. Its IUPAC name is 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-1-methylsulfanylcyclobutan-1-ol
PubChem CID167219253
Molecular FormulaC5H8F2OS
Molecular Weight154.18 g/mol
Exact Mass154.03
IUPAC Name3,3-difluoro-1-methylsulfanylcyclobutan-1-ol
SMILESCSC1(O)CC(F)(F)C1
InChIInChI=1S/C5H8F2OS/c1-9-5(8)2-4(6,7)3-5/h8H,2-3H2,1H3
InChIKeyLJUPJBBBTUYUBQ-UHFFFAOYSA-N
XLogP1.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol?
The IUPAC name of 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol (CID 167219253) is 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol.
What is the SMILES notation for 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol?
The canonical SMILES for 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol is CSC1(O)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol?
The InChIKey is LJUPJBBBTUYUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2OS/c1-9-5(8)2-4(6,7)3-5/h8H,2-3H2,1H3.
What are the key properties of 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol?
3,3-difluoro-1-methylsulfanylcyclobutan-1-ol has a molecular weight of 154.18 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylsulfanylcyclobutan-1-ol is sourced from PubChem (CID 167219253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).