4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol

C12H14F2OS — CID 116790329

IUPAC4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol
SMILESOC1CSCC1CC(F)(F)c1ccccc1
InChIInChI=1S/C12H14F2OS/c13-12(14,10-4-2-1-3-5-10)6-9-7-16-8-11(9)15/h1-5,9,11,15H,6-8H2
InChIKeyVSUMOZPIKGAGTF-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.89
Rot. Bonds3

About 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol

4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol (PubChem CID 116790329) has the molecular formula C12H14F2OS and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol.

Molecular Properties

Compound Name4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol
PubChem CID116790329
Molecular FormulaC12H14F2OS
Molecular Weight244.31 g/mol
Exact Mass244.07
IUPAC Name4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol
SMILESOC1CSCC1CC(F)(F)c1ccccc1
InChIInChI=1S/C12H14F2OS/c13-12(14,10-4-2-1-3-5-10)6-9-7-16-8-11(9)15/h1-5,9,11,15H,6-8H2
InChIKeyVSUMOZPIKGAGTF-UHFFFAOYSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol?
The IUPAC name of 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol (CID 116790329) is 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol.
What is the SMILES notation for 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol?
The canonical SMILES for 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol is OC1CSCC1CC(F)(F)c1ccccc1.
What is the InChIKey of 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol?
The InChIKey is VSUMOZPIKGAGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2OS/c13-12(14,10-4-2-1-3-5-10)6-9-7-16-8-11(9)15/h1-5,9,11,15H,6-8H2.
What are the key properties of 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol?
4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol has a molecular weight of 244.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol is sourced from PubChem (CID 116790329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).