3,3-difluoro-3-(thian-3-yl)propanoic acid

C8H12F2O2S — CID 105463998

IUPAC3,3-difluoro-3-(thian-3-yl)propanoic acid
SMILESO=C(O)CC(F)(F)C1CCCSC1
InChIInChI=1S/C8H12F2O2S/c9-8(10,4-7(11)12)6-2-1-3-13-5-6/h6H,1-5H2,(H,11,12)
InChIKeyQHCUGZLFSIHRKL-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.24
Rot. Bonds3

About 3,3-difluoro-3-(thian-3-yl)propanoic acid

3,3-difluoro-3-(thian-3-yl)propanoic acid (PubChem CID 105463998) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is 3,3-difluoro-3-(thian-3-yl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(thian-3-yl)propanoic acid
PubChem CID105463998
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Name3,3-difluoro-3-(thian-3-yl)propanoic acid
SMILESO=C(O)CC(F)(F)C1CCCSC1
InChIInChI=1S/C8H12F2O2S/c9-8(10,4-7(11)12)6-2-1-3-13-5-6/h6H,1-5H2,(H,11,12)
InChIKeyQHCUGZLFSIHRKL-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(thian-3-yl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(thian-3-yl)propanoic acid (CID 105463998) is 3,3-difluoro-3-(thian-3-yl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(thian-3-yl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(thian-3-yl)propanoic acid is O=C(O)CC(F)(F)C1CCCSC1.
What is the InChIKey of 3,3-difluoro-3-(thian-3-yl)propanoic acid?
The InChIKey is QHCUGZLFSIHRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c9-8(10,4-7(11)12)6-2-1-3-13-5-6/h6H,1-5H2,(H,11,12).
What are the key properties of 3,3-difluoro-3-(thian-3-yl)propanoic acid?
3,3-difluoro-3-(thian-3-yl)propanoic acid has a molecular weight of 210.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(thian-3-yl)propanoic acid is sourced from PubChem (CID 105463998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).