2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid

C9H14F2O3S — CID 79955103

IUPAC2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
SMILESCC1(C)CCSCC1(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H14F2O3S/c1-7(2)3-4-15-5-8(7,14)9(10,11)6(12)13/h14H,3-5H2,1-2H3,(H,12,13)
InChIKeyJHBGYQRJYSNQCK-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.60
Rot. Bonds2

About 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid

2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid (PubChem CID 79955103) has the molecular formula C9H14F2O3S and a molecular weight of 240.27 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
PubChem CID79955103
Molecular FormulaC9H14F2O3S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Name2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
SMILESCC1(C)CCSCC1(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H14F2O3S/c1-7(2)3-4-15-5-8(7,14)9(10,11)6(12)13/h14H,3-5H2,1-2H3,(H,12,13)
InChIKeyJHBGYQRJYSNQCK-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.60
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-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid (CID 79955103) is 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid is CC1(C)CCSCC1(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
The InChIKey is JHBGYQRJYSNQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3S/c1-7(2)3-4-15-5-8(7,14)9(10,11)6(12)13/h14H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid has a molecular weight of 240.27 g/mol, XLogP of 1.60, 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-hydroxy-4,4-dimethylthian-3-yl)acetic acid is sourced from PubChem (CID 79955103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).