2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid

C10H9ClN2O2S — CID 115470221

IUPAC2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C10H9ClN2O2S/c1-13-8-4-6(11)2-3-7(8)12-10(13)16-5-9(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyVSKXJODZZYHVFK-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.40
Rot. Bonds3

About 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid

2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 115470221) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID115470221
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C10H9ClN2O2S/c1-13-8-4-6(11)2-3-7(8)12-10(13)16-5-9(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeyVSKXJODZZYHVFK-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470259
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017273
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid (CID 115470221) is 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid is Cn1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is VSKXJODZZYHVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c1-13-8-4-6(11)2-3-7(8)12-10(13)16-5-9(14)15/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid?
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 256.71 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 115470221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).