2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid

C13H15ClN2O2S — CID 43659654

IUPAC2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClN2O2S/c1-3-8(2)16-11-5-4-9(14)6-10(11)15-13(16)19-7-12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyLILGWHWVTKQHHG-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.84
Rot. Bonds5

About 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid

2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 43659654) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
PubChem CID43659654
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClN2O2S/c1-3-8(2)16-11-5-4-9(14)6-10(11)15-13(16)19-7-12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyLILGWHWVTKQHHG-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.84
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-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
(1S)-1-[1-[(2R)-butan-2-yl]-5-chlorobenzimidazol-2-yl]ethanol
CID 51978429
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661278
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid (CID 43659654) is 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid is CCC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is LILGWHWVTKQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-3-8(2)16-11-5-4-9(14)6-10(11)15-13(16)19-7-12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 298.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43659654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).