2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid

C7H10F2O3S — CID 62873502

IUPAC2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid
SMILESO=C(O)C(F)(F)C1(O)CCCSC1
InChIInChI=1S/C7H10F2O3S/c8-7(9,5(10)11)6(12)2-1-3-13-4-6/h12H,1-4H2,(H,10,11)
InChIKeyAIUFHWBOKBNNJB-UHFFFAOYSA-N
MW212.22 g/mol
LogP0.96
Rot. Bonds2

About 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid

2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid (PubChem CID 62873502) has the molecular formula C7H10F2O3S and a molecular weight of 212.22 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid
PubChem CID62873502
Molecular FormulaC7H10F2O3S
Molecular Weight212.22 g/mol
Exact Mass212.03
IUPAC Name2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid
SMILESO=C(O)C(F)(F)C1(O)CCCSC1
InChIInChI=1S/C7H10F2O3S/c8-7(9,5(10)11)6(12)2-1-3-13-4-6/h12H,1-4H2,(H,10,11)
InChIKeyAIUFHWBOKBNNJB-UHFFFAOYSA-N
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid (CID 62873502) is 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid is O=C(O)C(F)(F)C1(O)CCCSC1.
What is the InChIKey of 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid?
The InChIKey is AIUFHWBOKBNNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3S/c8-7(9,5(10)11)6(12)2-1-3-13-4-6/h12H,1-4H2,(H,10,11).
What are the key properties of 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid?
2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid has a molecular weight of 212.22 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-hydroxythian-3-yl)acetic acid is sourced from PubChem (CID 62873502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).