2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid

C12H13ClN2O4S2 — CID 115470259

IUPAC2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCS(=O)(=O)CCn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2O4S2/c1-21(18,19)5-4-15-10-6-8(13)2-3-9(10)14-12(15)20-7-11(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyIKZVKGSFQLZTNY-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.91
Rot. Bonds6

About 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115470259) has the molecular formula C12H13ClN2O4S2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115470259
Molecular FormulaC12H13ClN2O4S2
Molecular Weight348.83 g/mol
Exact Mass348.00
IUPAC Name2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCS(=O)(=O)CCn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2O4S2/c1-21(18,19)5-4-15-10-6-8(13)2-3-9(10)14-12(15)20-7-11(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyIKZVKGSFQLZTNY-UHFFFAOYSA-N
XLogP1.91
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017273

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 115470259) is 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid is CS(=O)(=O)CCn1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is IKZVKGSFQLZTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S2/c1-21(18,19)5-4-15-10-6-8(13)2-3-9(10)14-12(15)20-7-11(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 348.83 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115470259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).