2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C15H19ClN2O2S — CID 115470265

IUPAC2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C(C)C)n1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2O2S/c1-4-12(9(2)3)18-13-7-10(16)5-6-11(13)17-15(18)21-8-14(19)20/h5-7,9,12H,4,8H2,1-3H3,(H,19,20)
InChIKeyWYCRUDRSXVTAOQ-UHFFFAOYSA-N
MW326.85 g/mol
LogP4.47
Rot. Bonds6

About 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115470265) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115470265
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C(C)C)n1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2O2S/c1-4-12(9(2)3)18-13-7-10(16)5-6-11(13)17-15(18)21-8-14(19)20/h5-7,9,12H,4,8H2,1-3H3,(H,19,20)
InChIKeyWYCRUDRSXVTAOQ-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
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-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017273
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 115470265) is 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C(C)C)n1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WYCRUDRSXVTAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-4-12(9(2)3)18-13-7-10(16)5-6-11(13)17-15(18)21-8-14(19)20/h5-7,9,12H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.85 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115470265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).