3-tert-butylsulfanyl-2,2-difluoropropanoic acid

C7H12F2O2S — CID 165462210

IUPAC3-tert-butylsulfanyl-2,2-difluoropropanoic acid
SMILESCC(C)(C)SCC(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O2S/c1-6(2,3)12-4-7(8,9)5(10)11/h4H2,1-3H3,(H,10,11)
InChIKeyMAPLZKSVBBLUGJ-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.24
Rot. Bonds3

About 3-tert-butylsulfanyl-2,2-difluoropropanoic acid

3-tert-butylsulfanyl-2,2-difluoropropanoic acid (PubChem CID 165462210) has the molecular formula C7H12F2O2S and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-tert-butylsulfanyl-2,2-difluoropropanoic acid
PubChem CID165462210
Molecular FormulaC7H12F2O2S
Molecular Weight198.23 g/mol
Exact Mass198.05
IUPAC Name3-tert-butylsulfanyl-2,2-difluoropropanoic acid
SMILESCC(C)(C)SCC(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O2S/c1-6(2,3)12-4-7(8,9)5(10)11/h4H2,1-3H3,(H,10,11)
InChIKeyMAPLZKSVBBLUGJ-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
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-tert-butylsulfanyl-2,2-difluoropropanoic acid?
The IUPAC name of 3-tert-butylsulfanyl-2,2-difluoropropanoic acid (CID 165462210) is 3-tert-butylsulfanyl-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-tert-butylsulfanyl-2,2-difluoropropanoic acid?
The canonical SMILES for 3-tert-butylsulfanyl-2,2-difluoropropanoic acid is CC(C)(C)SCC(F)(F)C(=O)O.
What is the InChIKey of 3-tert-butylsulfanyl-2,2-difluoropropanoic acid?
The InChIKey is MAPLZKSVBBLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2S/c1-6(2,3)12-4-7(8,9)5(10)11/h4H2,1-3H3,(H,10,11).
What are the key properties of 3-tert-butylsulfanyl-2,2-difluoropropanoic acid?
3-tert-butylsulfanyl-2,2-difluoropropanoic acid has a molecular weight of 198.23 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-tert-butylsulfanyl-2,2-difluoropropanoic acid is sourced from PubChem (CID 165462210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).