2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid

C11H12ClFO2S — CID 79014780

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-11(2,10(14)15)16-6-7-8(12)4-3-5-9(7)13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyXJPNOXBXKBZYME-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 79014780) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID79014780
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-11(2,10(14)15)16-6-7-8(12)4-3-5-9(7)13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyXJPNOXBXKBZYME-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049241
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 97161034
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid (CID 79014780) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is XJPNOXBXKBZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-11(2,10(14)15)16-6-7-8(12)4-3-5-9(7)13/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 262.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 79014780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).