2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid

C13H15FN2O2S — CID 113427889

IUPAC2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESCC(C)n1c(CSCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C13H15FN2O2S/c1-8(2)16-10-5-3-4-9(14)13(10)15-11(16)6-19-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyYJFLVFQGOCBNIV-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.07
Rot. Bonds5

About 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid

2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid (PubChem CID 113427889) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid
PubChem CID113427889
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESCC(C)n1c(CSCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C13H15FN2O2S/c1-8(2)16-10-5-3-4-9(14)13(10)15-11(16)6-19-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyYJFLVFQGOCBNIV-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
CID 54919931
ethyl 2-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)acetate
CID 79475353
3-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 60785241
4-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methyl]phenol
CID 60784171
2-[(1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)methylsulfanyl]acetic acid
CID 113427895
N-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 63066063
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
2-amino-1-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethanol
CID 66165047
4-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 60784948
2-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol
CID 177073307
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065547

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid (CID 113427889) is 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid is CC(C)n1c(CSCC(=O)O)nc2c(F)cccc21.
What is the InChIKey of 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid?
The InChIKey is YJFLVFQGOCBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-8(2)16-10-5-3-4-9(14)13(10)15-11(16)6-19-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid?
2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 113427889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).