4,4-difluoro-3-(thiolan-3-yl)butanoic acid

C8H12F2O2S — CID 115026877

IUPAC4,4-difluoro-3-(thiolan-3-yl)butanoic acid
SMILESO=C(O)CC(C(F)F)C1CCSC1
InChIInChI=1S/C8H12F2O2S/c9-8(10)6(3-7(11)12)5-1-2-13-4-5/h5-6,8H,1-4H2,(H,11,12)
InChIKeyPQCAVVXWTBSZTO-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.10
Rot. Bonds4

About 4,4-difluoro-3-(thiolan-3-yl)butanoic acid

4,4-difluoro-3-(thiolan-3-yl)butanoic acid (PubChem CID 115026877) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is 4,4-difluoro-3-(thiolan-3-yl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(thiolan-3-yl)butanoic acid
PubChem CID115026877
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Name4,4-difluoro-3-(thiolan-3-yl)butanoic acid
SMILESO=C(O)CC(C(F)F)C1CCSC1
InChIInChI=1S/C8H12F2O2S/c9-8(10)6(3-7(11)12)5-1-2-13-4-5/h5-6,8H,1-4H2,(H,11,12)
InChIKeyPQCAVVXWTBSZTO-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4-difluoro-3-(thiolan-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
CID 107133425
4,4-difluoro-3-(oxan-4-yl)butanoic acid
CID 115025684
3-cyclopropyl-3-(thian-4-yl)propanoic acid
CID 112709362
3-methoxy-3-(thian-3-yl)propanoic acid
CID 105456718
3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
CID 82776779
2-ethoxy-2-(thiolan-3-yl)acetic acid
CID 107133941
2-(ethylamino)-2-(thiolan-3-yl)acetic acid
CID 107132983
3-(dimethylamino)-2-(thiolan-3-yl)propanoic acid
CID 117238110
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
CID 103063031

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(thiolan-3-yl)butanoic acid?
The IUPAC name of 4,4-difluoro-3-(thiolan-3-yl)butanoic acid (CID 115026877) is 4,4-difluoro-3-(thiolan-3-yl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-3-(thiolan-3-yl)butanoic acid?
The canonical SMILES for 4,4-difluoro-3-(thiolan-3-yl)butanoic acid is O=C(O)CC(C(F)F)C1CCSC1.
What is the InChIKey of 4,4-difluoro-3-(thiolan-3-yl)butanoic acid?
The InChIKey is PQCAVVXWTBSZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c9-8(10)6(3-7(11)12)5-1-2-13-4-5/h5-6,8H,1-4H2,(H,11,12).
What are the key properties of 4,4-difluoro-3-(thiolan-3-yl)butanoic acid?
4,4-difluoro-3-(thiolan-3-yl)butanoic acid has a molecular weight of 210.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(thiolan-3-yl)butanoic acid is sourced from PubChem (CID 115026877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).