2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid

C10H9F2N2O2S+ — CID 59180045

IUPAC2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid
SMILESC[n+]1c(SCC(=O)O)[nH]c2cc(F)c(F)cc21
InChIInChI=1S/C10H8F2N2O2S/c1-14-8-3-6(12)5(11)2-7(8)13-10(14)17-4-9(15)16/h2-3H,4H2,1H3,(H,15,16)/p+1
InChIKeyPKIIHYNZPHVYJW-UHFFFAOYSA-O
MW259.26 g/mol
LogP1.45
Rot. Bonds3

About 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid

2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid (PubChem CID 59180045) has the molecular formula C10H9F2N2O2S+ and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid
PubChem CID59180045
Molecular FormulaC10H9F2N2O2S+
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid
SMILESC[n+]1c(SCC(=O)O)[nH]c2cc(F)c(F)cc21
InChIInChI=1S/C10H8F2N2O2S/c1-14-8-3-6(12)5(11)2-7(8)13-10(14)17-4-9(15)16/h2-3H,4H2,1H3,(H,15,16)/p+1
InChIKeyPKIIHYNZPHVYJW-UHFFFAOYSA-O
XLogP1.45
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid (CID 59180045) is 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid is C[n+]1c(SCC(=O)O)[nH]c2cc(F)c(F)cc21.
What is the InChIKey of 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid?
The InChIKey is PKIIHYNZPHVYJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8F2N2O2S/c1-14-8-3-6(12)5(11)2-7(8)13-10(14)17-4-9(15)16/h2-3H,4H2,1H3,(H,15,16)/p+1.
What are the key properties of 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid?
2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 59180045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).