3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid

C11H12F2O2S — CID 105402279

IUPAC3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C11H12F2O2S/c1-7(11(14)15)5-16-6-8-2-9(12)4-10(13)3-8/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyLOCCJRAVVIQWDK-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.92
Rot. Bonds5

About 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid

3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 105402279) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID105402279
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C11H12F2O2S/c1-7(11(14)15)5-16-6-8-2-9(12)4-10(13)3-8/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyLOCCJRAVVIQWDK-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Styrylthio)Acetic Acid
CID 5474136
2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Benzylsulfanyl)propanoic acid
CID 270959
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
((Phenylthioxomethyl)thio)acetic acid
CID 70336
3-((4-Methylphenyl)thio)propionic acid
CID 83694
3-(Benzylthio)-propionic acid
CID 221428
[(4-Methylbenzyl)thio]acetic acid
CID 776738
2-(3-Phenylpropanethioylsulfanyl)acetic acid
CID 19858464
Acetic acid, [[(4-methylphenyl)thioxomethyl]thio]-
CID 584927
Methyl 3-(benzylthio)propionate
CID 220052
2-{[(4-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 776741

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid (CID 105402279) is 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is LOCCJRAVVIQWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-7(11(14)15)5-16-6-8-2-9(12)4-10(13)3-8/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 246.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 105402279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).